N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

C21H24ClN3O5S2 — CID 42343356

About N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide

N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (PubChem CID 42343356) has the molecular formula C21H24ClN3O5S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
• PubChem CID: 42343356
• Molecular Formula: C21H24ClN3O5S2
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.08
• IUPAC Name: N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
• SMILES: O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2cccc(Cl)c2)N2CCCC2)cc1
• InChI: InChI=1S/C21H24ClN3O5S2/c22-17-5-3-4-16(14-17)20(24-11-1-2-12-24)15-23-32(29,30)19-8-6-18(7-9-19)25-21(26)10-13-31(25,27)28/h3-9,14,20,23H,1-2,10-13,15H2/t20-/m0/s1
• InChIKey: QNRGKVINJNWZJB-FQEVSTJZSA-N
• XLogP: 2.52
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?

The IUPAC name of N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide (CID 42343356) is N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide.

What is the SMILES notation for N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?

The canonical SMILES for N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2cccc(Cl)c2)N2CCCC2)cc1.

What is the InChIKey of N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?

The InChIKey is QNRGKVINJNWZJB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24ClN3O5S2/c22-17-5-3-4-16(14-17)20(24-11-1-2-12-24)15-23-32(29,30)19-8-6-18(7-9-19)25-21(26)10-13-31(25,27)28/h3-9,14,20,23H,1-2,10-13,15H2/t20-/m0/s1.

What are the key properties of N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide?

N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide has a molecular weight of 498.03 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 42343356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).