N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide

C19H21ClN4O3S2 — CID 30829823

About N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide (PubChem CID 30829823) has the molecular formula C19H21ClN4O3S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide
• PubChem CID: 30829823
• Molecular Formula: C19H21ClN4O3S2
• Molecular Weight: 452.99 g/mol
• Exact Mass: 452.07
• IUPAC Name: N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide
• SMILES: CC(C)NS(=O)(=O)c1cc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)n(C)c1
• InChI: InChI=1S/C19H21ClN4O3S2/c1-12(2)23-29(26,27)16-9-17(24(3)11-16)18(25)22-19-21-10-15(28-19)8-13-5-4-6-14(20)7-13/h4-7,9-12,23H,8H2,1-3H3,(H,21,22,25)
• InChIKey: HSDVIANAQLSGLQ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.99
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide?

The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide (CID 30829823) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide is CC(C)NS(=O)(=O)c1cc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)n(C)c1.

What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide?

The InChIKey is HSDVIANAQLSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S2/c1-12(2)23-29(26,27)16-9-17(24(3)11-16)18(25)22-19-21-10-15(28-19)8-13-5-4-6-14(20)7-13/h4-7,9-12,23H,8H2,1-3H3,(H,21,22,25).

What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide?

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide has a molecular weight of 452.99 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-methyl-4-(propan-2-ylsulfamoyl)pyrrole-2-carboxamide is sourced from PubChem (CID 30829823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).