N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide

C45H41N9O5S2 — CID 156821998

About N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide

N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide (PubChem CID 156821998) has the molecular formula C45H41N9O5S2 and a molecular weight of 852.01 g/mol. Its IUPAC name is N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide
• PubChem CID: 156821998
• Molecular Formula: C45H41N9O5S2
• Molecular Weight: 852.01 g/mol
• Exact Mass: 851.27
• IUPAC Name: N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(-c3ccc(C(=O)NCc4ccc(S(=O)(=O)Nc5ccc(C)c6c(C#N)c[nH]c56)cc4)cc3)cc1)=N[C@@H](CC(=O)NCCO)c1nnc(C)n1-2
• InChI: InChI=1S/C45H41N9O5S2/c1-25-5-18-36(42-39(25)34(22-46)24-48-42)53-61(58,59)35-16-6-29(7-17-35)23-49-44(57)33-14-10-31(11-15-33)30-8-12-32(13-9-30)41-40-26(2)27(3)60-45(40)54-28(4)51-52-43(54)37(50-41)21-38(56)47-19-20-55/h5-18,24,37,48,53,55H,19-21,23H2,1-4H3,(H,47,56)(H,49,57)/t37-/m0/s1
• InChIKey: MVASSTGTZQXOBX-QNGWXLTQSA-N
• XLogP: 6.70
• TPSA: 207.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.01
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide?

The IUPAC name of N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide (CID 156821998) is N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide.

What is the SMILES notation for N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide?

The canonical SMILES for N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide is Cc1sc2c(c1C)C(c1ccc(-c3ccc(C(=O)NCc4ccc(S(=O)(=O)Nc5ccc(C)c6c(C#N)c[nH]c56)cc4)cc3)cc1)=N[C@@H](CC(=O)NCCO)c1nnc(C)n1-2.

What is the InChIKey of N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide?

The InChIKey is MVASSTGTZQXOBX-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H41N9O5S2/c1-25-5-18-36(42-39(25)34(22-46)24-48-42)53-61(58,59)35-16-6-29(7-17-35)23-49-44(57)33-14-10-31(11-15-33)30-8-12-32(13-9-30)41-40-26(2)27(3)60-45(40)54-28(4)51-52-43(54)37(50-41)21-38(56)47-19-20-55/h5-18,24,37,48,53,55H,19-21,23H2,1-4H3,(H,47,56)(H,49,57)/t37-/m0/s1.

What are the key properties of N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide?

N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide has a molecular weight of 852.01 g/mol, XLogP of 6.70, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-4-[4-[(9S)-9-[2-(2-hydroxyethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzamide is sourced from PubChem (CID 156821998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).