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

C28H33N3O5S — CID 54688917

IUPACN-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1
InChIInChI=1S/C28H33N3O5S/c1-31-15-25(29-16-31)37(34,35)30-22-4-2-3-20(13-22)26(19-9-10-19)27-23(32)14-24(36-28(27)33)21(11-17-5-6-17)12-18-7-8-18/h2-4,13-19,21,26,30,32H,5-12H2,1H3
InChIKeyIMXXWUHDQINZEB-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.11
Rot. Bonds11

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

N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 54688917) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID54688917
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC NameN-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1
InChIInChI=1S/C28H33N3O5S/c1-31-15-25(29-16-31)37(34,35)30-22-4-2-3-20(13-22)26(19-9-10-19)27-23(32)14-24(36-28(27)33)21(11-17-5-6-17)12-18-7-8-18/h2-4,13-19,21,26,30,32H,5-12H2,1H3
InChIKeyIMXXWUHDQINZEB-UHFFFAOYSA-N
XLogP5.11
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 54688917) is N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1.
What is the InChIKey of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is IMXXWUHDQINZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-31-15-25(29-16-31)37(34,35)30-22-4-2-3-20(13-22)26(19-9-10-19)27-23(32)14-24(36-28(27)33)21(11-17-5-6-17)12-18-7-8-18/h2-4,13-19,21,26,30,32H,5-12H2,1H3.
What are the key properties of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 523.66 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54688917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).