4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide

C49H53ClN8O6S2 — CID 87315842

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 87315842) has the molecular formula C49H53ClN8O6S2 and a molecular weight of 949.60 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 87315842
• Molecular Formula: C49H53ClN8O6S2
• Molecular Weight: 949.60 g/mol
• Exact Mass: 948.32
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(Cc6cscn6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C49H53ClN8O6S2/c1-49(2)17-13-35(43(28-49)33-3-5-36(50)6-4-33)29-56-21-23-57(24-22-56)39-7-10-42(47(26-39)64-40-8-11-44-34(25-40)14-18-51-44)48(59)54-66(62,63)41-9-12-45(46(27-41)58(60)61)53-37-15-19-55(20-16-37)30-38-31-65-32-52-38/h3-12,14,18,25-27,31-32,37,51,53H,13,15-17,19-24,28-30H2,1-2H3,(H,54,59)
• InChIKey: VNEVZSJTJQXMCB-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 166.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.60
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	3
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]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide (CID 87315842) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(Cc6cscn6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)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]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide?

The InChIKey is VNEVZSJTJQXMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53ClN8O6S2/c1-49(2)17-13-35(43(28-49)33-3-5-36(50)6-4-33)29-56-21-23-57(24-22-56)39-7-10-42(47(26-39)64-40-8-11-44-34(25-40)14-18-51-44)48(59)54-66(62,63)41-9-12-45(46(27-41)58(60)61)53-37-15-19-55(20-16-37)30-38-31-65-32-52-38/h3-12,14,18,25-27,31-32,37,51,53H,13,15-17,19-24,28-30H2,1-2H3,(H,54,59).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 949.60 g/mol, XLogP of 9.96, 14 rotatable bonds, 3 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]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 87315842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).