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

C37H31N5O6S4 — CID 5185745

IUPAC4-[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
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3C3N(c4ccc(S(=O)(=O)Nc5nccs5)cc4)C2c2ccccc2N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C37H31N5O6S4/c1-25-11-17-29(18-12-25)51(45,46)41-33-9-5-3-7-31(33)36-40(27-15-21-28(22-16-27)50(43,44)39-37-38-23-24-49-37)35(41)32-8-4-6-10-34(32)42(36)52(47,48)30-19-13-26(2)14-20-30/h3-24,35-36H,1-2H3,(H,38,39)
InChIKeyWKKSHWBSPRWEJC-UHFFFAOYSA-N
MW769.95 g/mol
LogP7.18
Rot. Bonds8

About 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

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 (PubChem CID 5185745) has the molecular formula C37H31N5O6S4 and a molecular weight of 769.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID5185745
Molecular FormulaC37H31N5O6S4
Molecular Weight769.95 g/mol
Exact Mass769.12
IUPAC Name4-[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
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3C3N(c4ccc(S(=O)(=O)Nc5nccs5)cc4)C2c2ccccc2N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C37H31N5O6S4/c1-25-11-17-29(18-12-25)51(45,46)41-33-9-5-3-7-31(33)36-40(27-15-21-28(22-16-27)50(43,44)39-37-38-23-24-49-37)35(41)32-8-4-6-10-34(32)42(36)52(47,48)30-19-13-26(2)14-20-30/h3-24,35-36H,1-2H3,(H,38,39)
InChIKeyWKKSHWBSPRWEJC-UHFFFAOYSA-N
XLogP7.18
TPSA137.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.95
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
ethane;4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 145483672
4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 980635
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
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465896
3-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25044262
(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-(2,5-dihydroxypyrrol-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54037138
4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466442
(3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 2218530
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937
4-(3-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N2c3ccccc3C3N(c4ccc(S(=O)(=O)Nc5nccs5)cc4)C2c2ccccc2N3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is WKKSHWBSPRWEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5O6S4/c1-25-11-17-29(18-12-25)51(45,46)41-33-9-5-3-7-31(33)36-40(27-15-21-28(22-16-27)50(43,44)39-37-38-23-24-49-37)35(41)32-8-4-6-10-34(32)42(36)52(47,48)30-19-13-26(2)14-20-30/h3-24,35-36H,1-2H3,(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 769.95 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5185745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).