1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide

C27H33Cl2FN4O4S — CID 137496877

About 1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide

1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 137496877) has the molecular formula C27H33Cl2FN4O4S and a molecular weight of 599.56 g/mol. Its IUPAC name is 1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 137496877
• Molecular Formula: C27H33Cl2FN4O4S
• Molecular Weight: 599.56 g/mol
• Exact Mass: 598.16
• IUPAC Name: 1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
• SMILES: O=C(NC1CCCCC1)C(c1ccccc1Cl)N(C(=O)C1CCN(S(=O)(=O)NCCCl)C1)c1cccc(F)c1
• InChI: InChI=1S/C27H33Cl2FN4O4S/c28-14-15-31-39(37,38)33-16-13-19(18-33)27(36)34(22-10-6-7-20(30)17-22)25(23-11-4-5-12-24(23)29)26(35)32-21-8-2-1-3-9-21/h4-7,10-12,17,19,21,25,31H,1-3,8-9,13-16,18H2,(H,32,35)
• InChIKey: CJSLPTDKHIXACQ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide?

The IUPAC name of 1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide (CID 137496877) is 1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide is O=C(NC1CCCCC1)C(c1ccccc1Cl)N(C(=O)C1CCN(S(=O)(=O)NCCCl)C1)c1cccc(F)c1.

What is the InChIKey of 1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide?

The InChIKey is CJSLPTDKHIXACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2FN4O4S/c28-14-15-31-39(37,38)33-16-13-19(18-33)27(36)34(22-10-6-7-20(30)17-22)25(23-11-4-5-12-24(23)29)26(35)32-21-8-2-1-3-9-21/h4-7,10-12,17,19,21,25,31H,1-3,8-9,13-16,18H2,(H,32,35).

What are the key properties of 1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide?

1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 599.56 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloroethylsulfamoyl)-N-[1-(2-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 137496877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).