12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C47H54N8O6S3 — CID 158062822

IUPAC12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(CS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1.O=S(=O)(CC12CCC(c3ncc4cnc5[nH]ccc5n34)(CC1)CC2)C1CC1
InChIInChI=1S/C27H30N4O4S2.C20H24N4O2S/c1-19-2-4-22(5-3-19)37(34,35)30-15-8-23-24(30)28-16-20-17-29-25(31(20)23)27-12-9-26(10-13-27,11-14-27)18-36(32,33)21-6-7-21;25-27(26,15-1-2-15)13-19-4-7-20(8-5-19,9-6-19)18-23-12-14-11-22-17-16(24(14)18)3-10-21-17/h2-5,8,15-17,21H,6-7,9-14,18H2,1H3;3,10-12,15,21H,1-2,4-9,13H2
InChIKeyFKVYOMANUDGVOJ-UHFFFAOYSA-N
MW923.20 g/mol
LogP7.78
Rot. Bonds10

About 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 158062822) has the molecular formula C47H54N8O6S3 and a molecular weight of 923.20 g/mol. Its IUPAC name is 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID158062822
Molecular FormulaC47H54N8O6S3
Molecular Weight923.20 g/mol
Exact Mass922.33
IUPAC Name12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(CS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1.O=S(=O)(CC12CCC(c3ncc4cnc5[nH]ccc5n34)(CC1)CC2)C1CC1
InChIInChI=1S/C27H30N4O4S2.C20H24N4O2S/c1-19-2-4-22(5-3-19)37(34,35)30-15-8-23-24(30)28-16-20-17-29-25(31(20)23)27-12-9-26(10-13-27,11-14-27)18-36(32,33)21-6-7-21;25-27(26,15-1-2-15)13-19-4-7-20(8-5-19,9-6-19)18-23-12-14-11-22-17-16(24(14)18)3-10-21-17/h2-5,8,15-17,21H,6-7,9-14,18H2,1H3;3,10-12,15,21H,1-2,4-9,13H2
InChIKeyFKVYOMANUDGVOJ-UHFFFAOYSA-N
XLogP7.78
TPSA183.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.20
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

US10544143, Example 259
CID 138686248
N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride
CID 157148453
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide;N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3,4-difluorobenzenesulfonamide;N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]ethanesulfonamide;N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide;N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 160264406
3-[1-(benzenesulfonyl)piperidin-4-yl]-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-8-amine;1-(1H-indol-2-yl)-3-(1-propylsulfonylpiperidin-4-yl)imidazo[1,5-a]pyrazin-8-amine;1-(1H-indol-2-yl)-3-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]imidazo[1,5-a]pyrazin-8-amine
CID 160983011
10-(Benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 159575013
N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]benzenesulfonamide
CID 54079366
7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 56592189
2-(4-propan-2-ylsulfonylphenyl)-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 56592362
N-(4-(6-tosyl-6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazin-1-yl)bicyclo[2.2.2]octan-1-yl)cyclopropanesulfonamide
CID 58010073
12-Methyl-10-(4-propan-2-ylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58382077
N,N-dimethyl-1-[1-[10-(4-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl]methanamine
CID 58382121
10-(4-methylsulfonylphenyl)-12-[(3S)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58382167

Frequently Asked Questions

What is the IUPAC name of 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 158062822) is 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(CS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1.O=S(=O)(CC12CCC(c3ncc4cnc5[nH]ccc5n34)(CC1)CC2)C1CC1.
What is the InChIKey of 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is FKVYOMANUDGVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S2.C20H24N4O2S/c1-19-2-4-22(5-3-19)37(34,35)30-15-8-23-24(30)28-16-20-17-29-25(31(20)23)27-12-9-26(10-13-27,11-14-27)18-36(32,33)21-6-7-21;25-27(26,15-1-2-15)13-19-4-7-20(8-5-19,9-6-19)18-23-12-14-11-22-17-16(24(14)18)3-10-21-17/h2-5,8,15-17,21H,6-7,9-14,18H2,1H3;3,10-12,15,21H,1-2,4-9,13H2.
What are the key properties of 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 923.20 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[4-(cyclopropylsulfonylmethyl)-1-bicyclo[2.2.2]octanyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 158062822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).