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

C46H52ClN7O7S — CID 130476613

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

N-[4-[(4-aminooxan-2-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide (PubChem CID 130476613) has the molecular formula C46H52ClN7O7S and a molecular weight of 882.48 g/mol. Its IUPAC name is N-[4-[(4-aminooxan-2-yl)methylamino]-3-nitrophenyl]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-[(4-aminooxan-2-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
• PubChem CID: 130476613
• Molecular Formula: C46H52ClN7O7S
• Molecular Weight: 882.48 g/mol
• Exact Mass: 881.33
• IUPAC Name: N-[4-[(4-aminooxan-2-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CC(N)CCO5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H52ClN7O7S/c1-46(2)16-13-32(40(27-46)30-3-5-33(47)6-4-30)29-52-18-20-53(21-19-52)35-7-10-39(44(25-35)61-36-8-11-41-31(23-36)14-17-49-41)45(55)51-62(58,59)38-9-12-42(43(26-38)54(56)57)50-28-37-24-34(48)15-22-60-37/h3-12,14,17,23,25-26,34,37,49-50H,13,15-16,18-22,24,27-29,48H2,1-2H3,(H,51,55)
• InChIKey: WMMQERUAISYAGX-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 185.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.48
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 N-[4-[(4-aminooxan-2-yl)methylamino]-3-nitrophenyl]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-[(4-aminooxan-2-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide (CID 130476613) is N-[4-[(4-aminooxan-2-yl)methylamino]-3-nitrophenyl]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-[(4-aminooxan-2-yl)methylamino]-3-nitrophenyl]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-[(4-aminooxan-2-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CC(N)CCO5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

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

The InChIKey is WMMQERUAISYAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52ClN7O7S/c1-46(2)16-13-32(40(27-46)30-3-5-33(47)6-4-30)29-52-18-20-53(21-19-52)35-7-10-39(44(25-35)61-36-8-11-41-31(23-36)14-17-49-41)45(55)51-62(58,59)38-9-12-42(43(26-38)54(56)57)50-28-37-24-34(48)15-22-60-37/h3-12,14,17,23,25-26,34,37,49-50H,13,15-16,18-22,24,27-29,48H2,1-2H3,(H,51,55).

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

N-[4-[(4-aminooxan-2-yl)methylamino]-3-nitrophenyl]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 882.48 g/mol, XLogP of 8.34, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-aminooxan-2-yl)methylamino]-3-nitrophenyl]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 130476613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).