2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

C31H35N5O3S — CID 67362714

IUPAC2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CCCC[C@H]4CN)n23)cc1
InChIInChI=1S/C31H35N5O3S/c1-20-8-14-24(15-9-20)40(38,39)35-17-16-26-30(35)33-19-27-28(21-10-12-23(13-11-21)31(2,3)37)34-29(36(26)27)25-7-5-4-6-22(25)18-32/h8-17,19,22,25,37H,4-7,18,32H2,1-3H3/t22-,25+/m0/s1
InChIKeyWEBLIUMQVQGMSD-WIOPSUGQSA-N
MW557.72 g/mol
LogP5.36
Rot. Bonds6

About 2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (PubChem CID 67362714) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is 2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
PubChem CID67362714
Molecular FormulaC31H35N5O3S
Molecular Weight557.72 g/mol
Exact Mass557.25
IUPAC Name2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CCCC[C@H]4CN)n23)cc1
InChIInChI=1S/C31H35N5O3S/c1-20-8-14-24(15-9-20)40(38,39)35-17-16-26-30(35)33-19-27-28(21-10-12-23(13-11-21)31(2,3)37)34-29(36(26)27)25-7-5-4-6-22(25)18-32/h8-17,19,22,25,37H,4-7,18,32H2,1-3H3/t22-,25+/m0/s1
InChIKeyWEBLIUMQVQGMSD-WIOPSUGQSA-N
XLogP5.36
TPSA115.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (CID 67362714) is 2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc([C@@H]4CCCC[C@H]4CN)n23)cc1.
What is the InChIKey of 2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The InChIKey is WEBLIUMQVQGMSD-WIOPSUGQSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-20-8-14-24(15-9-20)40(38,39)35-17-16-26-30(35)33-19-27-28(21-10-12-23(13-11-21)31(2,3)37)34-29(36(26)27)25-7-5-4-6-22(25)18-32/h8-17,19,22,25,37H,4-7,18,32H2,1-3H3/t22-,25+/m0/s1.
What are the key properties of 2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol has a molecular weight of 557.72 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-[(1R,2R)-2-(aminomethyl)cyclohexyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is sourced from PubChem (CID 67362714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).