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

C40H38ClN9O5S2 — CID 156635439

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

N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide (PubChem CID 156635439) has the molecular formula C40H38ClN9O5S2 and a molecular weight of 824.39 g/mol. Its IUPAC name is N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide
• PubChem CID: 156635439
• Molecular Formula: C40H38ClN9O5S2
• Molecular Weight: 824.39 g/mol
• Exact Mass: 823.21
• IUPAC Name: N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCNC(=O)c1cccc(S(=O)(=O)Nc3ccc(C)c4c(C#N)c[nH]c34)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C40H38ClN9O5S2/c1-22-8-13-31(37-34(22)28(20-42)21-45-37)49-57(53,54)30-7-5-6-27(18-30)39(52)44-15-17-55-16-14-43-33(51)19-32-38-48-47-25(4)50(38)40-35(23(2)24(3)56-40)36(46-32)26-9-11-29(41)12-10-26/h5-13,18,21,32,45,49H,14-17,19H2,1-4H3,(H,43,51)(H,44,52)/t32-/m0/s1
• InChIKey: NMXHAHGPCDABSS-YTTGMZPUSA-N
• XLogP: 6.21
• TPSA: 196.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.39
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide (CID 156635439) is N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide.

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

The canonical SMILES for N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCNC(=O)c1cccc(S(=O)(=O)Nc3ccc(C)c4c(C#N)c[nH]c34)c1)c1nnc(C)n1-2.

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

The InChIKey is NMXHAHGPCDABSS-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H38ClN9O5S2/c1-22-8-13-31(37-34(22)28(20-42)21-45-37)49-57(53,54)30-7-5-6-27(18-30)39(52)44-15-17-55-16-14-43-33(51)19-32-38-48-47-25(4)50(38)40-35(23(2)24(3)56-40)36(46-32)26-9-11-29(41)12-10-26/h5-13,18,21,32,45,49H,14-17,19H2,1-4H3,(H,43,51)(H,44,52)/t32-/m0/s1.

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

N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide has a molecular weight of 824.39 g/mol, XLogP of 6.21, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethyl]-3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide is sourced from PubChem (CID 156635439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).