(3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide

C22H23N3O4S2 — CID 51869312

About (3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide

(3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 51869312) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
• PubChem CID: 51869312
• Molecular Formula: C22H23N3O4S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.11
• IUPAC Name: (3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
• SMILES: CC(C)c1cccc(N2C[C@@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)c1
• InChI: InChI=1S/C22H23N3O4S2/c1-13(2)14-5-4-6-16(9-14)25-12-15(10-20(25)26)21(27)24-22-23-18-8-7-17(31(3,28)29)11-19(18)30-22/h4-9,11,13,15H,10,12H2,1-3H3,(H,23,24,27)/t15-/m0/s1
• InChIKey: FPNYOQYXAITAHH-HNNXBMFYSA-N
• XLogP: 3.81
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide (CID 51869312) is (3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide is CC(C)c1cccc(N2C[C@@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)c1.

What is the InChIKey of (3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?

The InChIKey is FPNYOQYXAITAHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-13(2)14-5-4-6-16(9-14)25-12-15(10-20(25)26)21(27)24-22-23-18-8-7-17(31(3,28)29)11-19(18)30-22/h4-9,11,13,15H,10,12H2,1-3H3,(H,23,24,27)/t15-/m0/s1.

What are the key properties of (3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide?

(3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51869312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).