4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide

C47H52ClF2N7O7S — CID 159655761

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide (PubChem CID 159655761) has the molecular formula C47H52ClF2N7O7S and a molecular weight of 932.49 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide
• PubChem CID: 159655761
• Molecular Formula: C47H52ClF2N7O7S
• Molecular Weight: 932.49 g/mol
• Exact Mass: 931.33
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(CC(F)F)CCO5)c([N+](=O)[O-])c4)c(Oc4cccc5c4N=CC5)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C47H52ClF2N7O7S/c1-47(2)16-14-33(39(26-47)31-6-8-34(48)9-7-31)28-54-18-20-56(21-19-54)35-10-12-38(43(24-35)64-42-5-3-4-32-15-17-51-45(32)42)46(58)53-65(61,62)37-11-13-40(41(25-37)57(59)60)52-27-36-29-55(22-23-63-36)30-44(49)50/h3-13,17,24-25,36,44,52H,14-16,18-23,26-30H2,1-2H3,(H,53,58)
• InChIKey: PTAAJSGETKDOME-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 158.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.49
LogP ≤ 5	8.58
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-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide (CID 159655761) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CN(CC(F)F)CCO5)c([N+](=O)[O-])c4)c(Oc4cccc5c4N=CC5)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-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide?

The InChIKey is PTAAJSGETKDOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClF2N7O7S/c1-47(2)16-14-33(39(26-47)31-6-8-34(48)9-7-31)28-54-18-20-56(21-19-54)35-10-12-38(43(24-35)64-42-5-3-4-32-15-17-51-45(32)42)46(58)53-65(61,62)37-11-13-40(41(25-37)57(59)60)52-27-36-29-55(22-23-63-36)30-44(49)50/h3-13,17,24-25,36,44,52H,14-16,18-23,26-30H2,1-2H3,(H,53,58).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide has a molecular weight of 932.49 g/mol, XLogP of 8.58, 15 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-(2,2-difluoroethyl)morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(3H-indol-7-yloxy)benzamide is sourced from PubChem (CID 159655761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).