N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide

C28H31N7O2S — CID 25053583

About N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide

N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide (PubChem CID 25053583) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide
• PubChem CID: 25053583
• Molecular Formula: C28H31N7O2S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.23
• IUPAC Name: N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide
• SMILES: Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1
• InChI: InChI=1S/C28H31N7O2S/c1-32-19-28(31-21-32)38(36,37)35(17-23-6-4-3-5-7-23)26-13-12-25(14-26)34(18-27-16-30-20-33(27)2)24-10-8-22(15-29)9-11-24/h3-11,16,19-21,25-26H,12-14,17-18H2,1-2H3/t25-,26+/m1/s1
• InChIKey: SATRSUYMLHSAMT-FTJBHMTQSA-N
• XLogP: 3.84
• TPSA: 100.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide?

The IUPAC name of N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide (CID 25053583) is N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide.

What is the SMILES notation for N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide?

The canonical SMILES for N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1.

What is the InChIKey of N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide?

The InChIKey is SATRSUYMLHSAMT-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-32-19-28(31-21-32)38(36,37)35(17-23-6-4-3-5-7-23)26-13-12-25(14-26)34(18-27-16-30-20-33(27)2)24-10-8-22(15-29)9-11-24/h3-11,16,19-21,25-26H,12-14,17-18H2,1-2H3/t25-,26+/m1/s1.

What are the key properties of N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide?

N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 529.67 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 25053583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).