N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide

C34H32N2O5S — CID 54688931

IUPACN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C2CC2)c(=O)o1
InChIInChI=1S/C34H32N2O5S/c1-2-23(19-22-9-4-3-5-10-22)29-21-28(37)32(34(38)41-29)31(24-16-17-24)26-12-6-14-27(20-26)36-42(39,40)30-15-7-11-25-13-8-18-35-33(25)30/h3-15,18,20-21,23-24,31,36-37H,2,16-17,19H2,1H3
InChIKeyUDNCOTKJZZVWPV-UHFFFAOYSA-N
MW580.71 g/mol
LogP6.97
Rot. Bonds10

About N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide (PubChem CID 54688931) has the molecular formula C34H32N2O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide
PubChem CID54688931
Molecular FormulaC34H32N2O5S
Molecular Weight580.71 g/mol
Exact Mass580.20
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C2CC2)c(=O)o1
InChIInChI=1S/C34H32N2O5S/c1-2-23(19-22-9-4-3-5-10-22)29-21-28(37)32(34(38)41-29)31(24-16-17-24)26-12-6-14-27(20-26)36-42(39,40)30-15-7-11-25-13-8-18-35-33(25)30/h3-15,18,20-21,23-24,31,36-37H,2,16-17,19H2,1H3
InChIKeyUDNCOTKJZZVWPV-UHFFFAOYSA-N
XLogP6.97
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]quinoline-8-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide (CID 54688931) is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide is CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccc4cccnc34)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]quinoline-8-sulfonamide?
The InChIKey is UDNCOTKJZZVWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5S/c1-2-23(19-22-9-4-3-5-10-22)29-21-28(37)32(34(38)41-29)31(24-16-17-24)26-12-6-14-27(20-26)36-42(39,40)30-15-7-11-25-13-8-18-35-33(25)30/h3-15,18,20-21,23-24,31,36-37H,2,16-17,19H2,1H3.
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 580.71 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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]quinoline-8-sulfonamide is sourced from PubChem (CID 54688931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).