N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide

C21H23FN4O3S2 — CID 53138656

About N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide

N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide (PubChem CID 53138656) has the molecular formula C21H23FN4O3S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
• PubChem CID: 53138656
• Molecular Formula: C21H23FN4O3S2
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.12
• IUPAC Name: N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
• SMILES: Cc1nc(-c2cc(S(=O)(=O)NCc3ccc(F)cc3)cn2C)sc1C(=O)N1CCCC1
• InChI: InChI=1S/C21H23FN4O3S2/c1-14-19(21(27)26-9-3-4-10-26)30-20(24-14)18-11-17(13-25(18)2)31(28,29)23-12-15-5-7-16(22)8-6-15/h5-8,11,13,23H,3-4,9-10,12H2,1-2H3
• InChIKey: CZBNVKMBHJIOTE-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide (CID 53138656) is N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide is Cc1nc(-c2cc(S(=O)(=O)NCc3ccc(F)cc3)cn2C)sc1C(=O)N1CCCC1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?

The InChIKey is CZBNVKMBHJIOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S2/c1-14-19(21(27)26-9-3-4-10-26)30-20(24-14)18-11-17(13-25(18)2)31(28,29)23-12-15-5-7-16(22)8-6-15/h5-8,11,13,23H,3-4,9-10,12H2,1-2H3.

What are the key properties of N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?

N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide has a molecular weight of 462.57 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide is sourced from PubChem (CID 53138656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).