N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide

C24H21N3O3S2 — CID 40973540

About N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide

N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 40973540) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
• PubChem CID: 40973540
• Molecular Formula: C24H21N3O3S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.10
• IUPAC Name: N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
• SMILES: O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C24H21N3O3S2/c28-24(27-16-6-10-21(27)23-25-20-9-4-5-11-22(20)31-23)17-12-14-18(15-13-17)26-32(29,30)19-7-2-1-3-8-19/h1-5,7-9,11-15,21,26H,6,10,16H2/t21-/m1/s1
• InChIKey: JLVJHBAGHLKUAN-OAQYLSRUSA-N
• XLogP: 5.07
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?

The IUPAC name of N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide (CID 40973540) is N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide is O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1.

What is the InChIKey of N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?

The InChIKey is JLVJHBAGHLKUAN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c28-24(27-16-6-10-21(27)23-25-20-9-4-5-11-22(20)31-23)17-12-14-18(15-13-17)26-32(29,30)19-7-2-1-3-8-19/h1-5,7-9,11-15,21,26H,6,10,16H2/t21-/m1/s1.

What are the key properties of N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?

N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 463.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 40973540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).