4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide

C48H53ClN10O5S — CID 140958956

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide (PubChem CID 140958956) has the molecular formula C48H53ClN10O5S and a molecular weight of 917.54 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide
• PubChem CID: 140958956
• Molecular Formula: C48H53ClN10O5S
• Molecular Weight: 917.54 g/mol
• Exact Mass: 916.36
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(CN5CCN(C6CC6)CC5)c([N+](=O)[O-])c4)c(-n4[nH]cc5nc6nccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C48H53ClN10O5S/c1-48(2)15-13-34(41(28-48)32-3-6-36(49)7-4-32)30-54-19-23-57(24-20-54)38-10-12-40(44(26-38)58-45-25-33-14-16-50-46(33)52-42(45)29-51-58)47(60)53-65(63,64)39-11-5-35(43(27-39)59(61)62)31-55-17-21-56(22-18-55)37-8-9-37/h3-7,10-12,14,16,25-27,29,37,51H,8-9,13,15,17-24,28,30-31H2,1-2H3,(H,53,60)
• InChIKey: KICLQWILZWPDDG-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 165.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.54
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide (CID 140958956) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(CN5CCN(C6CC6)CC5)c([N+](=O)[O-])c4)c(-n4[nH]cc5nc6nccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide?

The InChIKey is KICLQWILZWPDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53ClN10O5S/c1-48(2)15-13-34(41(28-48)32-3-6-36(49)7-4-32)30-54-19-23-57(24-20-54)38-10-12-40(44(26-38)58-45-25-33-14-16-50-46(33)52-42(45)29-51-58)47(60)53-65(63,64)39-11-5-35(43(27-39)59(61)62)31-55-17-21-56(22-18-55)37-8-9-37/h3-7,10-12,14,16,25-27,29,37,51H,8-9,13,15,17-24,28,30-31H2,1-2H3,(H,53,60).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide has a molecular weight of 917.54 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-nitrophenyl]sulfonyl-2-(2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,6,8-pentaen-10-yl)benzamide is sourced from PubChem (CID 140958956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).