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

C18H26N4O3S2 — CID 95094193

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

N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide (PubChem CID 95094193) has the molecular formula C18H26N4O3S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
• PubChem CID: 95094193
• Molecular Formula: C18H26N4O3S2
• Molecular Weight: 410.57 g/mol
• Exact Mass: 410.14
• IUPAC Name: N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
• SMILES: CC[C@@H](C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)n(C)c1
• InChI: InChI=1S/C18H26N4O3S2/c1-5-12(2)20-27(24,25)14-10-15(21(4)11-14)17-19-13(3)16(26-17)18(23)22-8-6-7-9-22/h10-12,20H,5-9H2,1-4H3/t12-/m1/s1
• InChIKey: XXPLSJLQTPPHBB-GFCCVEGCSA-N
• XLogP: 2.77
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.57
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide (CID 95094193) is N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide.

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

The canonical SMILES for N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide is CC[C@@H](C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)n(C)c1.

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

The InChIKey is XXPLSJLQTPPHBB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26N4O3S2/c1-5-12(2)20-27(24,25)14-10-15(21(4)11-14)17-19-13(3)16(26-17)18(23)22-8-6-7-9-22/h10-12,20H,5-9H2,1-4H3/t12-/m1/s1.

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

N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide has a molecular weight of 410.57 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide is sourced from PubChem (CID 95094193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).