4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C47H54ClN5O6S2 — CID 67069640

About 4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67069640) has the molecular formula C47H54ClN5O6S2 and a molecular weight of 884.56 g/mol. Its IUPAC name is 4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 67069640
• Molecular Formula: C47H54ClN5O6S2
• Molecular Weight: 884.56 g/mol
• Exact Mass: 883.32
• IUPAC Name: 4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CC=C(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)C1
• InChI: InChI=1S/C47H54ClN5O6S2/c1-47(2)22-18-43(36-12-14-39(48)15-13-36)38(31-47)32-52-23-19-35(20-24-52)34-8-10-37(11-9-34)46(54)50-61(57,58)42-16-17-44(45(30-42)53(55)56)49-40(21-25-51-26-28-59-29-27-51)33-60-41-6-4-3-5-7-41/h3-17,19,30,40,49H,18,20-29,31-33H2,1-2H3,(H,50,54)/t40-/m1/s1
• InChIKey: RDIKMULNBVGIBN-RRHRGVEJSA-N
• XLogP: 9.41
• TPSA: 134.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.56
LogP ≤ 5	9.41
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-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 67069640) is 4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CC=C(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)CC2)C1.

What is the InChIKey of 4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is RDIKMULNBVGIBN-RRHRGVEJSA-N. The full InChI is InChI=1S/C47H54ClN5O6S2/c1-47(2)22-18-43(36-12-14-39(48)15-13-36)38(31-47)32-52-23-19-35(20-24-52)34-8-10-37(11-9-34)46(54)50-61(57,58)42-16-17-44(45(30-42)53(55)56)49-40(21-25-51-26-28-59-29-27-51)33-60-41-6-4-3-5-7-41/h3-17,19,30,40,49H,18,20-29,31-33H2,1-2H3,(H,50,54)/t40-/m1/s1.

What are the key properties of 4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 884.56 g/mol, XLogP of 9.41, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67069640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).