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

C27H27N3O5S — CID 54688914

IUPACN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(CCc4ccccc4)oc3=O)C3CC3)c2)c1
InChIInChI=1S/C27H27N3O5S/c1-30-16-24(28-17-30)36(33,34)29-21-9-5-8-20(14-21)25(19-11-12-19)26-23(31)15-22(35-27(26)32)13-10-18-6-3-2-4-7-18/h2-9,14-17,19,25,29,31H,10-13H2,1H3
InChIKeyOKNWBOKCZOFVKS-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.21
Rot. Bonds9

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

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 54688914) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID54688914
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(CCc4ccccc4)oc3=O)C3CC3)c2)c1
InChIInChI=1S/C27H27N3O5S/c1-30-16-24(28-17-30)36(33,34)29-21-9-5-8-20(14-21)25(19-11-12-19)26-23(31)15-22(35-27(26)32)13-10-18-6-3-2-4-7-18/h2-9,14-17,19,25,29,31H,10-13H2,1H3
InChIKeyOKNWBOKCZOFVKS-UHFFFAOYSA-N
XLogP4.21
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.21
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-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 54688914) is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(CCc4ccccc4)oc3=O)C3CC3)c2)c1.
What is the InChIKey of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is OKNWBOKCZOFVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-30-16-24(28-17-30)36(33,34)29-21-9-5-8-20(14-21)25(19-11-12-19)26-23(31)15-22(35-27(26)32)13-10-18-6-3-2-4-7-18/h2-9,14-17,19,25,29,31H,10-13H2,1H3.
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 505.60 g/mol, XLogP of 4.21, 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-(2-phenylethyl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54688914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).