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

C29H31N3O5S — CID 54688919

IUPACN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C29H31N3O5S/c1-3-20(14-19-8-5-4-6-9-19)25-16-24(33)28(29(34)37-25)27(21-12-13-21)22-10-7-11-23(15-22)31-38(35,36)26-17-32(2)18-30-26/h4-11,15-18,20-21,27,31,33H,3,12-14H2,1-2H3
InChIKeyAJPKIPJBVMYDNN-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.16
Rot. Bonds10

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

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 54688919) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID54688919
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C29H31N3O5S/c1-3-20(14-19-8-5-4-6-9-19)25-16-24(33)28(29(34)37-25)27(21-12-13-21)22-10-7-11-23(15-22)31-38(35,36)26-17-32(2)18-30-26/h4-11,15-18,20-21,27,31,33H,3,12-14H2,1-2H3
InChIKeyAJPKIPJBVMYDNN-UHFFFAOYSA-N
XLogP5.16
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.16
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-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 54688919) is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is CCC(Cc1ccccc1)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-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is AJPKIPJBVMYDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-3-20(14-19-8-5-4-6-9-19)25-16-24(33)28(29(34)37-25)27(21-12-13-21)22-10-7-11-23(15-22)31-38(35,36)26-17-32(2)18-30-26/h4-11,15-18,20-21,27,31,33H,3,12-14H2,1-2H3.
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 533.65 g/mol, XLogP of 5.16, 10 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-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54688919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).