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

C24H21N3O3S2 — CID 40954193

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

N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 40954193) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
• PubChem CID: 40954193
• Molecular Formula: C24H21N3O3S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.10
• IUPAC Name: N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
• SMILES: O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C24H21N3O3S2/c28-24(27-15-7-13-21(27)23-25-20-12-4-5-14-22(20)31-23)17-8-6-9-18(16-17)26-32(29,30)19-10-2-1-3-11-19/h1-6,8-12,14,16,21,26H,7,13,15H2/t21-/m0/s1
• InChIKey: LQBDXXFTWJKVLX-NRFANRHFSA-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-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?

The IUPAC name of N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide (CID 40954193) is N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide is O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC[C@H]1c1nc2ccccc2s1.

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

The InChIKey is LQBDXXFTWJKVLX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c28-24(27-15-7-13-21(27)23-25-20-12-4-5-14-22(20)31-23)17-8-6-9-18(16-17)26-32(29,30)19-10-2-1-3-11-19/h1-6,8-12,14,16,21,26H,7,13,15H2/t21-/m0/s1.

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

N-[3-[(2S)-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-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 40954193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).