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

C46H49ClFN5O8S — CID 46833876

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide (PubChem CID 46833876) has the molecular formula C46H49ClFN5O8S and a molecular weight of 886.44 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
• PubChem CID: 46833876
• Molecular Formula: C46H49ClFN5O8S
• Molecular Weight: 886.44 g/mol
• Exact Mass: 885.30
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H49ClFN5O8S/c1-45(2)15-13-33(39(28-45)31-3-5-34(47)6-4-31)29-51-19-21-52(22-20-51)35-7-10-38(43(26-35)61-36-8-11-40-32(25-36)14-18-49-40)44(54)50-62(57,58)37-9-12-42(41(27-37)53(55)56)60-30-46(48)16-23-59-24-17-46/h3-12,14,18,25-27,49H,13,15-17,19-24,28-30H2,1-2H3,(H,50,54)
• InChIKey: QTSSAJABICTNRB-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 156.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.44
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide (CID 46833876) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-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-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)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]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?

The InChIKey is QTSSAJABICTNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49ClFN5O8S/c1-45(2)15-13-33(39(28-45)31-3-5-34(47)6-4-31)29-51-19-21-52(22-20-51)35-7-10-38(43(26-35)61-36-8-11-40-32(25-36)14-18-49-40)44(54)50-62(57,58)37-9-12-42(41(27-37)53(55)56)60-30-46(48)16-23-59-24-17-46/h3-12,14,18,25-27,49H,13,15-17,19-24,28-30H2,1-2H3,(H,50,54).

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide has a molecular weight of 886.44 g/mol, XLogP of 9.32, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide is sourced from PubChem (CID 46833876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).