2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide

C35H48ClN3O4S — CID 143873838

About 2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide

2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide (PubChem CID 143873838) has the molecular formula C35H48ClN3O4S and a molecular weight of 642.31 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide
• PubChem CID: 143873838
• Molecular Formula: C35H48ClN3O4S
• Molecular Weight: 642.31 g/mol
• Exact Mass: 641.31
• IUPAC Name: 2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide
• SMILES: Cc1cccc(Cl)c1S(=O)(=O)N(CCOCC(=O)N1CCC(CCCN2CCCC2)(c2cccc(C3CC3)c2)CC1)C1CC1
• InChI: InChI=1S/C35H48ClN3O4S/c1-27-7-4-10-32(36)34(27)44(41,42)39(31-13-14-31)23-24-43-26-33(40)38-21-16-35(17-22-38,15-6-20-37-18-2-3-19-37)30-9-5-8-29(25-30)28-11-12-28/h4-5,7-10,25,28,31H,2-3,6,11-24,26H2,1H3
• InChIKey: PPMYCEOKNMFTGR-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.31
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide?

The IUPAC name of 2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide (CID 143873838) is 2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide.

What is the SMILES notation for 2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide?

The canonical SMILES for 2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide is Cc1cccc(Cl)c1S(=O)(=O)N(CCOCC(=O)N1CCC(CCCN2CCCC2)(c2cccc(C3CC3)c2)CC1)C1CC1.

What is the InChIKey of 2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide?

The InChIKey is PPMYCEOKNMFTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN3O4S/c1-27-7-4-10-32(36)34(27)44(41,42)39(31-13-14-31)23-24-43-26-33(40)38-21-16-35(17-22-38,15-6-20-37-18-2-3-19-37)30-9-5-8-29(25-30)28-11-12-28/h4-5,7-10,25,28,31H,2-3,6,11-24,26H2,1H3.

What are the key properties of 2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide?

2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide has a molecular weight of 642.31 g/mol, XLogP of 6.13, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-N-[2-[2-[4-(3-cyclopropylphenyl)-4-(3-pyrrolidin-1-ylpropyl)piperidin-1-yl]-2-oxoethoxy]ethyl]-6-methylbenzenesulfonamide is sourced from PubChem (CID 143873838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).