(1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene

C33H27NO2S — CID 101017899

IUPAC(1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4[C@H]2[C@@H]2C(c4ccccc4)=CC(c4ccccc4)=C[C@@H]23)cc1
InChIInChI=1S/C33H27NO2S/c1-22-16-18-26(19-17-22)37(35,36)34-32-27-14-8-9-15-28(27)33(34)31-29(24-12-6-3-7-13-24)20-25(21-30(31)32)23-10-4-2-5-11-23/h2-21,30-33H,1H3/t30-,31+,32+,33-/m0/s1
InChIKeyIVNHVJAEUQCVFO-FWGCVNADSA-N
MW501.65 g/mol
LogP7.21
Rot. Bonds4

About (1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene

(1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene (PubChem CID 101017899) has the molecular formula C33H27NO2S and a molecular weight of 501.65 g/mol. Its IUPAC name is (1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene.

Molecular Properties

Compound Name(1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene
PubChem CID101017899
Molecular FormulaC33H27NO2S
Molecular Weight501.65 g/mol
Exact Mass501.18
IUPAC Name(1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4[C@H]2[C@@H]2C(c4ccccc4)=CC(c4ccccc4)=C[C@@H]23)cc1
InChIInChI=1S/C33H27NO2S/c1-22-16-18-26(19-17-22)37(35,36)34-32-27-14-8-9-15-28(27)33(34)31-29(24-12-6-3-7-13-24)20-25(21-30(31)32)23-10-4-2-5-11-23/h2-21,30-33H,1H3/t30-,31+,32+,33-/m0/s1
InChIKeyIVNHVJAEUQCVFO-FWGCVNADSA-N
XLogP7.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 139255937
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
4-methyl-N-(2-phenyl-1H-inden-1-yl)benzenesulfonamide
CID 102141019
(1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
CID 11596473
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine
CID 177413150
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-4H-pyridine
CID 122203533
(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine
CID 46210687
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene?
The IUPAC name of (1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene (CID 101017899) is (1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene.
What is the SMILES notation for (1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene?
The canonical SMILES for (1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene is Cc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4[C@H]2[C@@H]2C(c4ccccc4)=CC(c4ccccc4)=C[C@@H]23)cc1.
What is the InChIKey of (1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene?
The InChIKey is IVNHVJAEUQCVFO-FWGCVNADSA-N. The full InChI is InChI=1S/C33H27NO2S/c1-22-16-18-26(19-17-22)37(35,36)34-32-27-14-8-9-15-28(27)33(34)31-29(24-12-6-3-7-13-24)20-25(21-30(31)32)23-10-4-2-5-11-23/h2-21,30-33H,1H3/t30-,31+,32+,33-/m0/s1.
What are the key properties of (1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene?
(1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene has a molecular weight of 501.65 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,14S)-15-(4-methylphenyl)sulfonyl-10,12-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene is sourced from PubChem (CID 101017899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).