N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide

C28H35N3O6S — CID 54711565

About N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide

N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 54711565) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
• PubChem CID: 54711565
• Molecular Formula: C28H35N3O6S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
• SMILES: CCC(CC1CCCOC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
• InChI: InChI=1S/C28H35N3O6S/c1-3-19(12-18-6-5-11-36-16-18)24-14-23(32)27(28(33)37-24)26(20-9-10-20)21-7-4-8-22(13-21)30-38(34,35)25-15-31(2)17-29-25/h4,7-8,13-15,17-20,26,30,32H,3,5-6,9-12,16H2,1-2H3
• InChIKey: UCDFSWLOAFTRQD-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?

The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 54711565) is N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.

What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?

The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is CCC(CC1CCCOC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1.

What is the InChIKey of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?

The InChIKey is UCDFSWLOAFTRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-3-19(12-18-6-5-11-36-16-18)24-14-23(32)27(28(33)37-24)26(20-9-10-20)21-7-4-8-22(13-21)30-38(34,35)25-15-31(2)17-29-25/h4,7-8,13-15,17-20,26,30,32H,3,5-6,9-12,16H2,1-2H3.

What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?

N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 541.67 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54711565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).