N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide

C30H35N3O5S — CID 54688025

IUPACN-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C2(Cc3cccc(NS(=O)(=O)c4cn(C)cn4)c3)CC2)C(=O)O1
InChIInChI=1S/C30H35N3O5S/c1-3-13-30(14-12-22-8-5-4-6-9-22)19-25(34)27(28(35)38-30)29(15-16-29)18-23-10-7-11-24(17-23)32-39(36,37)26-20-33(2)21-31-26/h4-11,17,20-21,32,34H,3,12-16,18-19H2,1-2H3
InChIKeyXQKUTGZSXCSBEP-UHFFFAOYSA-N
MW549.69 g/mol
LogP5.47
Rot. Bonds11

About N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide

N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 54688025) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID54688025
Molecular FormulaC30H35N3O5S
Molecular Weight549.69 g/mol
Exact Mass549.23
IUPAC NameN-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C2(Cc3cccc(NS(=O)(=O)c4cn(C)cn4)c3)CC2)C(=O)O1
InChIInChI=1S/C30H35N3O5S/c1-3-13-30(14-12-22-8-5-4-6-9-22)19-25(34)27(28(35)38-30)29(15-16-29)18-23-10-7-11-24(17-23)32-39(36,37)26-20-33(2)21-31-26/h4-11,17,20-21,32,34H,3,12-16,18-19H2,1-2H3
InChIKeyXQKUTGZSXCSBEP-UHFFFAOYSA-N
XLogP5.47
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 54688025) is N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C2(Cc3cccc(NS(=O)(=O)c4cn(C)cn4)c3)CC2)C(=O)O1.
What is the InChIKey of N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is XQKUTGZSXCSBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-3-13-30(14-12-22-8-5-4-6-9-22)19-25(34)27(28(35)38-30)29(15-16-29)18-23-10-7-11-24(17-23)32-39(36,37)26-20-33(2)21-31-26/h4-11,17,20-21,32,34H,3,12-16,18-19H2,1-2H3.
What are the key properties of N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 549.69 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]cyclopropyl]methyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54688025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).