N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide

C30H43ClN4O4S — CID 59597733

About N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide

N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide (PubChem CID 59597733) has the molecular formula C30H43ClN4O4S and a molecular weight of 591.22 g/mol. Its IUPAC name is N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide.

Molecular Properties

• Compound Name: N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
• PubChem CID: 59597733
• Molecular Formula: C30H43ClN4O4S
• Molecular Weight: 591.22 g/mol
• Exact Mass: 590.27
• IUPAC Name: N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)NC2CCN(c3ccc(CNC4CCCC4)cc3Cl)CC2)c(C)c1
• InChI: InChI=1S/C30H43ClN4O4S/c1-21-17-26(39-4)18-22(2)30(21)40(37,38)34(3)14-13-29(36)33-25-11-15-35(16-12-25)28-10-9-23(19-27(28)31)20-32-24-7-5-6-8-24/h9-10,17-19,24-25,32H,5-8,11-16,20H2,1-4H3,(H,33,36)
• InChIKey: JRRFQZFIFZISOU-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.22
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The IUPAC name of N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide (CID 59597733) is N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide.

What is the SMILES notation for N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The canonical SMILES for N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)NC2CCN(c3ccc(CNC4CCCC4)cc3Cl)CC2)c(C)c1.

What is the InChIKey of N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The InChIKey is JRRFQZFIFZISOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN4O4S/c1-21-17-26(39-4)18-22(2)30(21)40(37,38)34(3)14-13-29(36)33-25-11-15-35(16-12-25)28-10-9-23(19-27(28)31)20-32-24-7-5-6-8-24/h9-10,17-19,24-25,32H,5-8,11-16,20H2,1-4H3,(H,33,36).

What are the key properties of N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide has a molecular weight of 591.22 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide is sourced from PubChem (CID 59597733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).