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

C31H29N3O5S2 — CID 54736847

IUPACN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1,2,3-benzothiadiazole-4-sulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccc4snnc34)c2)C2CC2)c(=O)o1
InChIInChI=1S/C31H29N3O5S2/c1-2-20(16-19-8-4-3-5-9-19)25-18-24(35)29(31(36)39-25)28(21-14-15-21)22-10-6-11-23(17-22)33-41(37,38)27-13-7-12-26-30(27)32-34-40-26/h3-13,17-18,20-21,28,33,35H,2,14-16H2,1H3
InChIKeyWJGUVYVIOUROPI-UHFFFAOYSA-N
MW587.72 g/mol
LogP6.43
Rot. Bonds10

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

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1,2,3-benzothiadiazole-4-sulfonamide (PubChem CID 54736847) has the molecular formula C31H29N3O5S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1,2,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1,2,3-benzothiadiazole-4-sulfonamide
PubChem CID54736847
Molecular FormulaC31H29N3O5S2
Molecular Weight587.72 g/mol
Exact Mass587.15
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1,2,3-benzothiadiazole-4-sulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccc4snnc34)c2)C2CC2)c(=O)o1
InChIInChI=1S/C31H29N3O5S2/c1-2-20(16-19-8-4-3-5-9-19)25-18-24(35)29(31(36)39-25)28(21-14-15-21)22-10-6-11-23(17-22)33-41(37,38)27-13-7-12-26-30(27)32-34-40-26/h3-13,17-18,20-21,28,33,35H,2,14-16H2,1H3
InChIKeyWJGUVYVIOUROPI-UHFFFAOYSA-N
XLogP6.43
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-1,2,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1,2,3-benzothiadiazole-4-sulfonamide (CID 54736847) is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1,2,3-benzothiadiazole-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]-1,2,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1,2,3-benzothiadiazole-4-sulfonamide is CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccc4snnc34)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]-1,2,3-benzothiadiazole-4-sulfonamide?
The InChIKey is WJGUVYVIOUROPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S2/c1-2-20(16-19-8-4-3-5-9-19)25-18-24(35)29(31(36)39-25)28(21-14-15-21)22-10-6-11-23(17-22)33-41(37,38)27-13-7-12-26-30(27)32-34-40-26/h3-13,17-18,20-21,28,33,35H,2,14-16H2,1H3.
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1,2,3-benzothiadiazole-4-sulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-1,2,3-benzothiadiazole-4-sulfonamide has a molecular weight of 587.72 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1,2,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 54736847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).