N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide

C24H29N3O5S — CID 54688916

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCCC(CC)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C24H29N3O5S/c1-4-15(5-2)20-12-19(28)23(24(29)32-20)22(16-9-10-16)17-7-6-8-18(11-17)26-33(30,31)21-13-27(3)14-25-21/h6-8,11-16,22,26,28H,4-5,9-10H2,1-3H3
InChIKeyRITIXPBLKVIIFG-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.33
Rot. Bonds9

About N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 54688916) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID54688916
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCCC(CC)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C24H29N3O5S/c1-4-15(5-2)20-12-19(28)23(24(29)32-20)22(16-9-10-16)17-7-6-8-18(11-17)26-33(30,31)21-13-27(3)14-25-21/h6-8,11-16,22,26,28H,4-5,9-10H2,1-3H3
InChIKeyRITIXPBLKVIIFG-UHFFFAOYSA-N
XLogP4.33
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 54688916) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide is CCC(CC)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-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is RITIXPBLKVIIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-4-15(5-2)20-12-19(28)23(24(29)32-20)22(16-9-10-16)17-7-6-8-18(11-17)26-33(30,31)21-13-27(3)14-25-21/h6-8,11-16,22,26,28H,4-5,9-10H2,1-3H3.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 471.58 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-6-pentan-3-ylpyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54688916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).