N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide

C28H25N7O3S2 — CID 135553457

About N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide

N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide (PubChem CID 135553457) has the molecular formula C28H25N7O3S2 and a molecular weight of 571.69 g/mol. Its IUPAC name is N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide
• PubChem CID: 135553457
• Molecular Formula: C28H25N7O3S2
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.15
• IUPAC Name: N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide
• SMILES: Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(NS(=O)(=O)c4cccs4)c4ccccc4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C28H25N7O3S2/c1-18-14-20(35-12-11-29-17-35)15-22-26(18)33-27(32-22)25-21(9-10-30-28(25)36)31-16-23(19-6-3-2-4-7-19)34-40(37,38)24-8-5-13-39-24/h2-15,17,23,34H,16H2,1H3,(H,32,33)(H2,30,31,36)
• InChIKey: SPKZHODAGQAGMN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 137.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide?

The IUPAC name of N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide (CID 135553457) is N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(NS(=O)(=O)c4cccs4)c4ccccc4)cc[nH]c3=O)nc12.

What is the InChIKey of N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide?

The InChIKey is SPKZHODAGQAGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3S2/c1-18-14-20(35-12-11-29-17-35)15-22-26(18)33-27(32-22)25-21(9-10-30-28(25)36)31-16-23(19-6-3-2-4-7-19)34-40(37,38)24-8-5-13-39-24/h2-15,17,23,34H,16H2,1H3,(H,32,33)(H2,30,31,36).

What are the key properties of N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide?

N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide has a molecular weight of 571.69 g/mol, XLogP of 4.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 135553457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).