4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C44H47ClN6O8S — CID 46834435

About 4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 46834435) has the molecular formula C44H47ClN6O8S and a molecular weight of 855.41 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 46834435
• Molecular Formula: C44H47ClN6O8S
• Molecular Weight: 855.41 g/mol
• Exact Mass: 854.29
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(O)C3)CC2)cc1Oc1ccc2[nH]ccc2c1
• InChI: InChI=1S/C44H47ClN6O8S/c45-33-3-1-30(2-4-33)38-10-6-35(52)23-32(38)28-49-17-19-50(20-18-49)34-5-9-39(43(25-34)59-36-7-11-40-31(24-36)13-16-46-40)44(53)48-60(56,57)37-8-12-41(42(26-37)51(54)55)47-27-29-14-21-58-22-15-29/h1-5,7-9,11-13,16,24-26,29,35,46-47,52H,6,10,14-15,17-23,27-28H2,(H,48,53)
• InChIKey: QMWVXOVFIWJKFO-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 179.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.41
LogP ≤ 5	7.60
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 4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 46834435) is 4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(O)C3)CC2)cc1Oc1ccc2[nH]ccc2c1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is QMWVXOVFIWJKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClN6O8S/c45-33-3-1-30(2-4-33)38-10-6-35(52)23-32(38)28-49-17-19-50(20-18-49)34-5-9-39(43(25-34)59-36-7-11-40-31(24-36)13-16-46-40)44(53)48-60(56,57)37-8-12-41(42(26-37)51(54)55)47-27-29-14-21-58-22-15-29/h1-5,7-9,11-13,16,24-26,29,35,46-47,52H,6,10,14-15,17-23,27-28H2,(H,48,53).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 855.41 g/mol, XLogP of 7.60, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-5-hydroxycyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 46834435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).