2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide

C35H41Cl2N5O5S — CID 162476573

About 2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide

2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide (PubChem CID 162476573) has the molecular formula C35H41Cl2N5O5S and a molecular weight of 714.72 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide
• PubChem CID: 162476573
• Molecular Formula: C35H41Cl2N5O5S
• Molecular Weight: 714.72 g/mol
• Exact Mass: 713.22
• IUPAC Name: 2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide
• SMILES: CCNc1c([N+](=O)[O-])cc(C(=O)NS(=O)(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2)c(Cl)c1C
• InChI: InChI=1S/C35H41Cl2N5O5S/c1-5-38-33-23(2)32(37)29(20-31(33)42(44)45)34(43)39-48(46,47)28-12-10-27(11-13-28)41-18-16-40(17-19-41)22-25-14-15-35(3,4)21-30(25)24-6-8-26(36)9-7-24/h6-13,20,38H,5,14-19,21-22H2,1-4H3,(H,39,43)
• InChIKey: ZSJZMYLAIFFTMK-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 124.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.72
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide (CID 162476573) is 2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide is CCNc1c([N+](=O)[O-])cc(C(=O)NS(=O)(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2)c(Cl)c1C.

What is the InChIKey of 2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide?

The InChIKey is ZSJZMYLAIFFTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N5O5S/c1-5-38-33-23(2)32(37)29(20-31(33)42(44)45)34(43)39-48(46,47)28-12-10-27(11-13-28)41-18-16-40(17-19-41)22-25-14-15-35(3,4)21-30(25)24-6-8-26(36)9-7-24/h6-13,20,38H,5,14-19,21-22H2,1-4H3,(H,39,43).

What are the key properties of 2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide?

2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide has a molecular weight of 714.72 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 162476573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).