1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one

C170H245F3N4O25S9 — CID 160512266

IUPAC1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(-c2ccccc2)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CC=CC2)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc2c1CCCC2.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc2c1Cc1ccccc1-2.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc2nsnc12.CC1[C@@H](C)O[C@@H](C)CN1c1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1.Cc1c(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)ccc2c1CCC2.Cc1cc(C(F)(F)F)ccc1CC(=O)CCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C24H39NO4S.C24H30O3S.C23H30O3S.C21H31NO3S.2C21H32O3S.C19H27F3O3S.C17H24N2O3S2/c1-18-17-25(19(2)20(3)29-18)22-13-11-21(12-14-22)16-23(26)10-8-7-9-15-30(27,28)24(4,5)6;1-24(2,3)28(26,27)15-8-4-5-12-20(25)16-18-11-9-14-22-21-13-7-6-10-19(21)17-23(18)22;1-23(2,3)27(25,26)17-9-5-8-12-22(24)18-19-13-15-21(16-14-19)20-10-6-4-7-11-20;1-21(2,3)26(24,25)16-8-4-5-9-20(23)17-18-10-12-19(13-11-18)22-14-6-7-15-22;1-16-18(13-12-17-9-8-11-20(16)17)15-19(22)10-6-5-7-14-25(23,24)21(2,3)4;1-21(2,3)25(23,24)15-8-4-5-13-19(22)16-18-12-9-11-17-10-6-7-14-20(17)18;1-14-12-16(19(20,21)22)10-9-15(14)13-17(23)8-6-5-7-11-26(24,25)18(2,3)4;1-17(2,3)24(21,22)11-6-4-5-9-14(20)12-13-8-7-10-15-16(13)19-23-18-15/h11-14,18-20H,7-10,15-17H2,1-6H3;6-7,9-11,13-14H,4-5,8,12,15-17H2,1-3H3;4,6-7,10-11,13-16H,5,8-9,12,17-18H2,1-3H3;6-7,10-13H,4-5,8-9,14-17H2,1-3H3;12-13H,5-11,14-15H2,1-4H3;9,11-12H,4-8,10,13-16H2,1-3H3;9-10,12H,5-8,11,13H2,1-4H3;7-8,10H,4-6,9,11-12H2,1-3H3/t18-,19?,20+;;;;;;;/m0......./s1
InChIKeyQTEVBHXZIJBQOP-REMSPKPFSA-N
MW3090.43 g/mol
LogP36.20
Rot. Bonds67

About 1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one

1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one (PubChem CID 160512266) has the molecular formula C170H245F3N4O25S9 and a molecular weight of 3090.43 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one
PubChem CID160512266
Molecular FormulaC170H245F3N4O25S9
Molecular Weight3090.43 g/mol
Exact Mass3087.55
IUPAC Name1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(-c2ccccc2)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CC=CC2)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc2c1CCCC2.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc2c1Cc1ccccc1-2.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc2nsnc12.CC1[C@@H](C)O[C@@H](C)CN1c1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1.Cc1c(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)ccc2c1CCC2.Cc1cc(C(F)(F)F)ccc1CC(=O)CCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C24H39NO4S.C24H30O3S.C23H30O3S.C21H31NO3S.2C21H32O3S.C19H27F3O3S.C17H24N2O3S2/c1-18-17-25(19(2)20(3)29-18)22-13-11-21(12-14-22)16-23(26)10-8-7-9-15-30(27,28)24(4,5)6;1-24(2,3)28(26,27)15-8-4-5-12-20(25)16-18-11-9-14-22-21-13-7-6-10-19(21)17-23(18)22;1-23(2,3)27(25,26)17-9-5-8-12-22(24)18-19-13-15-21(16-14-19)20-10-6-4-7-11-20;1-21(2,3)26(24,25)16-8-4-5-9-20(23)17-18-10-12-19(13-11-18)22-14-6-7-15-22;1-16-18(13-12-17-9-8-11-20(16)17)15-19(22)10-6-5-7-14-25(23,24)21(2,3)4;1-21(2,3)25(23,24)15-8-4-5-13-19(22)16-18-12-9-11-17-10-6-7-14-20(17)18;1-14-12-16(19(20,21)22)10-9-15(14)13-17(23)8-6-5-7-11-26(24,25)18(2,3)4;1-17(2,3)24(21,22)11-6-4-5-9-14(20)12-13-8-7-10-15-16(13)19-23-18-15/h11-14,18-20H,7-10,15-17H2,1-6H3;6-7,9-11,13-14H,4-5,8,12,15-17H2,1-3H3;4,6-7,10-11,13-16H,5,8-9,12,17-18H2,1-3H3;6-7,10-13H,4-5,8-9,14-17H2,1-3H3;12-13H,5-11,14-15H2,1-4H3;9,11-12H,4-8,10,13-16H2,1-3H3;9-10,12H,5-8,11,13H2,1-4H3;7-8,10H,4-6,9,11-12H2,1-3H3/t18-,19?,20+;;;;;;;/m0......./s1
InChIKeyQTEVBHXZIJBQOP-REMSPKPFSA-N
XLogP36.20
TPSA451.17 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds67
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003090.43
LogP ≤ 536.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one with MolForge

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Related Compounds

N-[5-(9,9a-dihydro-4aH-fluoren-1-ylamino)pentyl]propane-2-sulfonamide;N-[5-(2,1,3-benzothiadiazol-4-ylamino)pentyl]propane-2-sulfonamide;N'-[4-(2,5-dihydropyrrol-1-yl)phenyl]pentane-1,5-diamine;N-[5-[(4-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;N-[5-[2-methyl-4-(trifluoromethyl)anilino]pentyl]propane-2-sulfonamide;N'-(4-phenylphenyl)pentane-1,5-diamine;tris(propane-2-sulfinate);N-[5-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pentyl]propane-2-sulfonamide;N'-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine
CID 157316234
4-(7-tert-butylsulfonylheptyl)-2,1,3-benzothiadiazole;1-(7-tert-butylsulfonylheptyl)-9H-fluorene;5-(7-tert-butylsulfonylheptyl)-4-methyl-2,3-dihydro-1H-indene;1-(7-tert-butylsulfonylheptyl)-2-methyl-4-(trifluoromethyl)benzene;1-(7-tert-butylsulfonylheptyl)-4-phenylbenzene;1-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,5-dihydropyrrole;(2R,6S)-4-[4-(7-tert-butylsulfonylheptyl)phenyl]-2,3,6-trimethylmorpholine;5-(7-tert-butylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
CID 157329351
2-(2,1,3-benzothiadiazol-4-yl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone;1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]ethanone;1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(9H-fluoren-1-yl)ethanone;1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethanone;1-(1-tert-butylsulfonylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone;1-(1-tert-butylsulfonylpiperidin-4-yl)-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 157081415
4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2,1,3-benzothiadiazole;1-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-9H-fluorene;1-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-phenylbenzene;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,5-dihydropyrrole;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,2,3,4-tetrahydronaphthalene;(2R,6S)-4-[4-[2-(1-tert-butylsulfonylpiperidin-4-yl)ethyl]phenyl]-2,6-dimethylmorpholine
CID 160066388

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one (CID 160512266) is 1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one is CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(-c2ccccc2)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CC=CC2)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc2c1CCCC2.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc2c1Cc1ccccc1-2.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc2nsnc12.CC1[C@@H](C)O[C@@H](C)CN1c1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1.Cc1c(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)ccc2c1CCC2.Cc1cc(C(F)(F)F)ccc1CC(=O)CCCCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one?
The InChIKey is QTEVBHXZIJBQOP-REMSPKPFSA-N. The full InChI is InChI=1S/C24H39NO4S.C24H30O3S.C23H30O3S.C21H31NO3S.2C21H32O3S.C19H27F3O3S.C17H24N2O3S2/c1-18-17-25(19(2)20(3)29-18)22-13-11-21(12-14-22)16-23(26)10-8-7-9-15-30(27,28)24(4,5)6;1-24(2,3)28(26,27)15-8-4-5-12-20(25)16-18-11-9-14-22-21-13-7-6-10-19(21)17-23(18)22;1-23(2,3)27(25,26)17-9-5-8-12-22(24)18-19-13-15-21(16-14-19)20-10-6-4-7-11-20;1-21(2,3)26(24,25)16-8-4-5-9-20(23)17-18-10-12-19(13-11-18)22-14-6-7-15-22;1-16-18(13-12-17-9-8-11-20(16)17)15-19(22)10-6-5-7-14-25(23,24)21(2,3)4;1-21(2,3)25(23,24)15-8-4-5-13-19(22)16-18-12-9-11-17-10-6-7-14-20(17)18;1-14-12-16(19(20,21)22)10-9-15(14)13-17(23)8-6-5-7-11-26(24,25)18(2,3)4;1-17(2,3)24(21,22)11-6-4-5-9-14(20)12-13-8-7-10-15-16(13)19-23-18-15/h11-14,18-20H,7-10,15-17H2,1-6H3;6-7,9-11,13-14H,4-5,8,12,15-17H2,1-3H3;4,6-7,10-11,13-16H,5,8-9,12,17-18H2,1-3H3;6-7,10-13H,4-5,8-9,14-17H2,1-3H3;12-13H,5-11,14-15H2,1-4H3;9,11-12H,4-8,10,13-16H2,1-3H3;9-10,12H,5-8,11,13H2,1-4H3;7-8,10H,4-6,9,11-12H2,1-3H3/t18-,19?,20+;;;;;;;/m0......./s1.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one?
1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one has a molecular weight of 3090.43 g/mol, XLogP of 36.20, 67 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-yl)-7-tert-butylsulfonylheptan-2-one;7-tert-butylsulfonyl-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(9H-fluoren-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-(4-methyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one;7-tert-butylsulfonyl-1-[2-methyl-4-(trifluoromethyl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-(4-phenylphenyl)heptan-2-one;7-tert-butylsulfonyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)heptan-2-one;7-tert-butylsulfonyl-1-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]heptan-2-one is sourced from PubChem (CID 160512266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).