N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide

C41H44ClN5O4S — CID 131976074

About N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide

N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide (PubChem CID 131976074) has the molecular formula C41H44ClN5O4S and a molecular weight of 738.35 g/mol. Its IUPAC name is N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
• PubChem CID: 131976074
• Molecular Formula: C41H44ClN5O4S
• Molecular Weight: 738.35 g/mol
• Exact Mass: 737.28
• IUPAC Name: N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccc3[nH]ccc3c2)ccc1N
• InChI: InChI=1S/C41H44ClN5O4S/c1-27-22-34(10-12-37(27)43)52(49,50)45-40(48)35-11-8-32(24-39(35)51-33-9-13-38-29(23-33)15-17-44-38)47-20-18-46(19-21-47)26-30-14-16-41(2,3)25-36(30)28-4-6-31(42)7-5-28/h4-13,15,17,22-24,44H,14,16,18-21,25-26,43H2,1-3H3,(H,45,48)
• InChIKey: DXSQXQZCOSOZTM-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 120.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.35
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide?

The IUPAC name of N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide (CID 131976074) is N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide.

What is the SMILES notation for N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide?

The canonical SMILES for N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccc3[nH]ccc3c2)ccc1N.

What is the InChIKey of N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide?

The InChIKey is DXSQXQZCOSOZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN5O4S/c1-27-22-34(10-12-37(27)43)52(49,50)45-40(48)35-11-8-32(24-39(35)51-33-9-13-38-29(23-33)15-17-44-38)47-20-18-46(19-21-47)26-30-14-16-41(2,3)25-36(30)28-4-6-31(42)7-5-28/h4-13,15,17,22-24,44H,14,16,18-21,25-26,43H2,1-3H3,(H,45,48).

What are the key properties of N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide?

N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide has a molecular weight of 738.35 g/mol, XLogP of 8.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide is sourced from PubChem (CID 131976074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).