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

C31H31NO5S — CID 54688927

IUPACN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C31H31NO5S/c1-2-22(18-21-10-5-3-6-11-21)28-20-27(33)30(31(34)37-28)29(23-16-17-23)24-12-9-13-25(19-24)32-38(35,36)26-14-7-4-8-15-26/h3-15,19-20,22-23,29,32-33H,2,16-18H2,1H3
InChIKeyKPHRDRFCGGZQJY-UHFFFAOYSA-N
MW529.66 g/mol
LogP6.42
Rot. Bonds10

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

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 54688927) has the molecular formula C31H31NO5S and a molecular weight of 529.66 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide
PubChem CID54688927
Molecular FormulaC31H31NO5S
Molecular Weight529.66 g/mol
Exact Mass529.19
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C31H31NO5S/c1-2-22(18-21-10-5-3-6-11-21)28-20-27(33)30(31(34)37-28)29(23-16-17-23)24-12-9-13-25(19-24)32-38(35,36)26-14-7-4-8-15-26/h3-15,19-20,22-23,29,32-33H,2,16-18H2,1H3
InChIKeyKPHRDRFCGGZQJY-UHFFFAOYSA-N
XLogP6.42
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pnu 103017
CID 54692909
N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta(B)Pyran-3-Yl)Methyl)Phenylbenzensulfonamide
CID 54687250
Pnu 103265
CID 54688879
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34i
CID 54688943
4-Cyano-N-[3-[1-(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-2H-cycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide
CID 54688978
N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}-3-methylbenzene-1-sulfonamide
CID 54682799
4-chloro-N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl}propyl)phenyl]benzene-1-sulfonamide
CID 54682801
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35o
CID 54682802
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34g
CID 54682805
N-(3-(Cyclopropyl(4-hydroxy-2-oxo-6-(1-(phenylmethyl)propyl)-2H-pyran-3-yl)methyl)phenyl)-4-cyanobenzenesulfonamide
CID 54682808
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35h
CID 54682809
Sulfonamide-Substituted Cyclooctylpyranone deriv. 33e
CID 54685678

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]benzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide (CID 54688927) is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide is CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccccc3)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]benzenesulfonamide?
The InChIKey is KPHRDRFCGGZQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5S/c1-2-22(18-21-10-5-3-6-11-21)28-20-27(33)30(31(34)37-28)29(23-16-17-23)24-12-9-13-25(19-24)32-38(35,36)26-14-7-4-8-15-26/h3-15,19-20,22-23,29,32-33H,2,16-18H2,1H3.
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 529.66 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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]benzenesulfonamide is sourced from PubChem (CID 54688927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).