2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid

C36H31N3O6S3 — CID 92905380

IUPAC2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@H]3N(c4ccc(SCC(=O)O)cc4)[C@@H]2c2ccccc2N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H31N3O6S3/c1-24-11-19-28(20-12-24)47(42,43)38-32-9-5-3-7-30(32)36-37(26-15-17-27(18-16-26)46-23-34(40)41)35(38)31-8-4-6-10-33(31)39(36)48(44,45)29-21-13-25(2)14-22-29/h3-22,35-36H,23H2,1-2H3,(H,40,41)/t35-,36-/m0/s1
InChIKeyLFYAXIZCYSPNER-ZPGRZCPFSA-N
MW697.86 g/mol
LogP7.10
Rot. Bonds8

About 2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid

2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid (PubChem CID 92905380) has the molecular formula C36H31N3O6S3 and a molecular weight of 697.86 g/mol. Its IUPAC name is 2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid
PubChem CID92905380
Molecular FormulaC36H31N3O6S3
Molecular Weight697.86 g/mol
Exact Mass697.14
IUPAC Name2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@H]3N(c4ccc(SCC(=O)O)cc4)[C@@H]2c2ccccc2N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H31N3O6S3/c1-24-11-19-28(20-12-24)47(42,43)38-32-9-5-3-7-30(32)36-37(26-15-17-27(18-16-26)46-23-34(40)41)35(38)31-8-4-6-10-33(31)39(36)48(44,45)29-21-13-25(2)14-22-29/h3-22,35-36H,23H2,1-2H3,(H,40,41)/t35-,36-/m0/s1
InChIKeyLFYAXIZCYSPNER-ZPGRZCPFSA-N
XLogP7.10
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.86
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid 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

(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
4-[8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 5185745
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide
CID 177360711
4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 99649052
2-(4-sulfamoylphenyl)sulfanylacetic acid
CID 43453735
2-methyl-1-(4-methylphenyl)sulfonyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine
CID 588949
tert-butyl (2R,3R,4R)-3-fluoro-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,4-dihydroquinoline-3-carboxylate
CID 139092199
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid
CID 13167607
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone
CID 132916669
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
CID 135032617

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid (CID 92905380) is 2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid is Cc1ccc(S(=O)(=O)N2c3ccccc3[C@H]3N(c4ccc(SCC(=O)O)cc4)[C@@H]2c2ccccc2N3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid?
The InChIKey is LFYAXIZCYSPNER-ZPGRZCPFSA-N. The full InChI is InChI=1S/C36H31N3O6S3/c1-24-11-19-28(20-12-24)47(42,43)38-32-9-5-3-7-30(32)36-37(26-15-17-27(18-16-26)46-23-34(40)41)35(38)31-8-4-6-10-33(31)39(36)48(44,45)29-21-13-25(2)14-22-29/h3-22,35-36H,23H2,1-2H3,(H,40,41)/t35-,36-/m0/s1.
What are the key properties of 2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid?
2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid has a molecular weight of 697.86 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 92905380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).