2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide

C46H53Cl2F2N7O7S — CID 87536617

About 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide

2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 87536617) has the molecular formula C46H53Cl2F2N7O7S and a molecular weight of 956.94 g/mol. Its IUPAC name is 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 87536617
• Molecular Formula: C46H53Cl2F2N7O7S
• Molecular Weight: 956.94 g/mol
• Exact Mass: 955.31
• IUPAC Name: 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(C(C)(F)CF)CCNCC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H53Cl2F2N7O7S/c1-44(2)13-12-31(37(25-44)30-4-6-32(47)7-5-30)27-55-18-20-56(21-19-55)33-8-10-36(41(22-33)64-34-23-38(48)42(51)53-26-34)43(58)54-65(61,62)35-9-11-40(39(24-35)57(59)60)63-29-46(45(3,50)28-49)14-16-52-17-15-46/h4-11,22-24,26,52H,12-21,25,27-29H2,1-3H3,(H2,51,53)(H,54,58)
• InChIKey: JDTXBVNBWPNYLP-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 182.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.94
LogP ≤ 5	9.02
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 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide (CID 87536617) is 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(C(C)(F)CF)CCNCC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is JDTXBVNBWPNYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53Cl2F2N7O7S/c1-44(2)13-12-31(37(25-44)30-4-6-32(47)7-5-30)27-55-18-20-56(21-19-55)33-8-10-36(41(22-33)64-34-23-38(48)42(51)53-26-34)43(58)54-65(61,62)35-9-11-40(39(24-35)57(59)60)63-29-46(45(3,50)28-49)14-16-52-17-15-46/h4-11,22-24,26,52H,12-21,25,27-29H2,1-3H3,(H2,51,53)(H,54,58).

What are the key properties of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide?

2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 956.94 g/mol, XLogP of 9.02, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,2-difluoropropan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 87536617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).