5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide

C27H31ClN4O4S — CID 58393096

About 5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide

5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide (PubChem CID 58393096) has the molecular formula C27H31ClN4O4S and a molecular weight of 543.09 g/mol. Its IUPAC name is 5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide
• PubChem CID: 58393096
• Molecular Formula: C27H31ClN4O4S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.18
• IUPAC Name: 5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide
• SMILES: Cc1cc(S(=O)(=O)N(C)Cc2cc(C(=O)N(C)CCc3ccc(C4=NCCN4)cc3)co2)c(C)cc1Cl
• InChI: InChI=1S/C27H31ClN4O4S/c1-18-14-25(19(2)13-24(18)28)37(34,35)32(4)16-23-15-22(17-36-23)27(33)31(3)12-9-20-5-7-21(8-6-20)26-29-10-11-30-26/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,29,30)
• InChIKey: IZKCBMAWEWLSAQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide?

The IUPAC name of 5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide (CID 58393096) is 5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide.

What is the SMILES notation for 5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide?

The canonical SMILES for 5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide is Cc1cc(S(=O)(=O)N(C)Cc2cc(C(=O)N(C)CCc3ccc(C4=NCCN4)cc3)co2)c(C)cc1Cl.

What is the InChIKey of 5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide?

The InChIKey is IZKCBMAWEWLSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4S/c1-18-14-25(19(2)13-24(18)28)37(34,35)32(4)16-23-15-22(17-36-23)27(33)31(3)12-9-20-5-7-21(8-6-20)26-29-10-11-30-26/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,29,30).

What are the key properties of 5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide?

5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide has a molecular weight of 543.09 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4-chloro-2,5-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylfuran-3-carboxamide is sourced from PubChem (CID 58393096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).