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

C134H190N6O19S7 — CID 157081415

IUPAC2-(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
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3CC=CC3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc3c2CCCC3)CC1.CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc3c2Cc2ccccc2-3)CC1.CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc3nsnc23)CC1.CC(C)(C)S(=O)(=O)N1CCC(C(=O)Cc2ccc3c(c2)CCC3)CC1.C[C@@H]1CN(c2ccc(CC(=O)C3CCN(S(=O)(=O)C(C)(C)C)CC3)cc2)C[C@H](C)O1
InChIInChI=1S/C26H32O3S.C23H36N2O4S.C23H33NO3S.C23H34O3S.C20H29NO3S.C19H26N2O3S2/c1-26(2,3)30(28,29)17-18-11-13-19(14-12-18)25(27)16-21-8-6-10-23-22-9-5-4-7-20(22)15-24(21)23;1-17-15-24(16-18(2)29-17)21-8-6-19(7-9-21)14-22(26)20-10-12-25(13-11-20)30(27,28)23(3,4)5;1-23(2,3)28(26,27)17-19-6-10-20(11-7-19)22(25)16-18-8-12-21(13-9-18)24-14-4-5-15-24;1-23(2,3)27(25,26)16-17-11-13-19(14-12-17)22(24)15-20-9-6-8-18-7-4-5-10-21(18)20;1-20(2,3)25(23,24)21-11-9-17(10-12-21)19(22)14-15-7-8-16-5-4-6-18(16)13-15;1-19(2,3)26(23,24)12-13-7-9-14(10-8-13)17(22)11-15-5-4-6-16-18(15)21-25-20-16/h4-10,18-19H,11-17H2,1-3H3;6-9,17-18,20H,10-16H2,1-5H3;4-5,8-9,12-13,19-20H,6-7,10-11,14-17H2,1-3H3;6,8-9,17,19H,4-5,7,10-16H2,1-3H3;7-8,13,17H,4-6,9-12,14H2,1-3H3;4-6,13-14H,7-12H2,1-3H3/t;17-,18+;;;;
InChIKeyADPASZLUKSODFZ-ZKGJBWEHSA-N
MW2413.49 g/mol
LogP24.48
Rot. Bonds30

About 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

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 (PubChem CID 157081415) has the molecular formula C134H190N6O19S7 and a molecular weight of 2413.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID157081415
Molecular FormulaC134H190N6O19S7
Molecular Weight2413.49 g/mol
Exact Mass2411.21
IUPAC Name2-(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
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3CC=CC3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc3c2CCCC3)CC1.CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc3c2Cc2ccccc2-3)CC1.CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc3nsnc23)CC1.CC(C)(C)S(=O)(=O)N1CCC(C(=O)Cc2ccc3c(c2)CCC3)CC1.C[C@@H]1CN(c2ccc(CC(=O)C3CCN(S(=O)(=O)C(C)(C)C)CC3)cc2)C[C@H](C)O1
InChIInChI=1S/C26H32O3S.C23H36N2O4S.C23H33NO3S.C23H34O3S.C20H29NO3S.C19H26N2O3S2/c1-26(2,3)30(28,29)17-18-11-13-19(14-12-18)25(27)16-21-8-6-10-23-22-9-5-4-7-20(22)15-24(21)23;1-17-15-24(16-18(2)29-17)21-8-6-19(7-9-21)14-22(26)20-10-12-25(13-11-20)30(27,28)23(3,4)5;1-23(2,3)28(26,27)17-19-6-10-20(11-7-19)22(25)16-18-8-12-21(13-9-18)24-14-4-5-15-24;1-23(2,3)27(25,26)16-17-11-13-19(14-12-17)22(24)15-20-9-6-8-18-7-4-5-10-21(18)20;1-20(2,3)25(23,24)21-11-9-17(10-12-21)19(22)14-15-7-8-16-5-4-6-18(16)13-15;1-19(2,3)26(23,24)12-13-7-9-14(10-8-13)17(22)11-15-5-4-6-16-18(15)21-25-20-16/h4-10,18-19H,11-17H2,1-3H3;6-9,17-18,20H,10-16H2,1-5H3;4-5,8-9,12-13,19-20H,6-7,10-11,14-17H2,1-3H3;6,8-9,17,19H,4-5,7,10-16H2,1-3H3;7-8,13,17H,4-6,9-12,14H2,1-3H3;4-6,13-14H,7-12H2,1-3H3/t;17-,18+;;;;
InChIKeyADPASZLUKSODFZ-ZKGJBWEHSA-N
XLogP24.48
TPSA355.23 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002413.49
LogP ≤ 524.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3CC=CC3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc3c2CCCC3)CC1.CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc3c2Cc2ccccc2-3)CC1.CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc3nsnc23)CC1.CC(C)(C)S(=O)(=O)N1CCC(C(=O)Cc2ccc3c(c2)CCC3)CC1.C[C@@H]1CN(c2ccc(CC(=O)C3CCN(S(=O)(=O)C(C)(C)C)CC3)cc2)C[C@H](C)O1.
What is the InChIKey of 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?
The InChIKey is ADPASZLUKSODFZ-ZKGJBWEHSA-N. The full InChI is InChI=1S/C26H32O3S.C23H36N2O4S.C23H33NO3S.C23H34O3S.C20H29NO3S.C19H26N2O3S2/c1-26(2,3)30(28,29)17-18-11-13-19(14-12-18)25(27)16-21-8-6-10-23-22-9-5-4-7-20(22)15-24(21)23;1-17-15-24(16-18(2)29-17)21-8-6-19(7-9-21)14-22(26)20-10-12-25(13-11-20)30(27,28)23(3,4)5;1-23(2,3)28(26,27)17-19-6-10-20(11-7-19)22(25)16-18-8-12-21(13-9-18)24-14-4-5-15-24;1-23(2,3)27(25,26)16-17-11-13-19(14-12-17)22(24)15-20-9-6-8-18-7-4-5-10-21(18)20;1-20(2,3)25(23,24)21-11-9-17(10-12-21)19(22)14-15-7-8-16-5-4-6-18(16)13-15;1-19(2,3)26(23,24)12-13-7-9-14(10-8-13)17(22)11-15-5-4-6-16-18(15)21-25-20-16/h4-10,18-19H,11-17H2,1-3H3;6-9,17-18,20H,10-16H2,1-5H3;4-5,8-9,12-13,19-20H,6-7,10-11,14-17H2,1-3H3;6,8-9,17,19H,4-5,7,10-16H2,1-3H3;7-8,13,17H,4-6,9-12,14H2,1-3H3;4-6,13-14H,7-12H2,1-3H3/t;17-,18+;;;;.
What are the key properties of 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?
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 has a molecular weight of 2413.49 g/mol, XLogP of 24.48, 30 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157081415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).