N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide

C23H29N3O5S — CID 54691226

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(NS(=O)(=O)c3ncc[nH]3)c2)C2CC2)=C1O
InChIInChI=1S/C23H29N3O5S/c1-3-10-23(11-4-2)20(27)19(21(28)31-23)18(15-8-9-15)16-6-5-7-17(14-16)26-32(29,30)22-24-12-13-25-22/h5-7,12-15,18,26-27H,3-4,8-11H2,1-2H3,(H,24,25)
InChIKeySMGXOXNPCJYWMZ-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.41
Rot. Bonds10

About N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide (PubChem CID 54691226) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide
PubChem CID54691226
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(NS(=O)(=O)c3ncc[nH]3)c2)C2CC2)=C1O
InChIInChI=1S/C23H29N3O5S/c1-3-10-23(11-4-2)20(27)19(21(28)31-23)18(15-8-9-15)16-6-5-7-17(14-16)26-32(29,30)22-24-12-13-25-22/h5-7,12-15,18,26-27H,3-4,8-11H2,1-2H3,(H,24,25)
InChIKeySMGXOXNPCJYWMZ-UHFFFAOYSA-N
XLogP4.41
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide (CID 54691226) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide is CCCC1(CCC)OC(=O)C(C(c2cccc(NS(=O)(=O)c3ncc[nH]3)c2)C2CC2)=C1O.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide?
The InChIKey is SMGXOXNPCJYWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-3-10-23(11-4-2)20(27)19(21(28)31-23)18(15-8-9-15)16-6-5-7-17(14-16)26-32(29,30)22-24-12-13-25-22/h5-7,12-15,18,26-27H,3-4,8-11H2,1-2H3,(H,24,25).
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide has a molecular weight of 459.57 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-imidazole-2-sulfonamide is sourced from PubChem (CID 54691226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).