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

C32H33NO6S — CID 54688928

IUPACN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-methoxybenzenesulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C32H33NO6S/c1-3-22(18-21-8-5-4-6-9-21)29-20-28(34)31(32(35)39-29)30(23-12-13-23)24-10-7-11-25(19-24)33-40(36,37)27-16-14-26(38-2)15-17-27/h4-11,14-17,19-20,22-23,30,33-34H,3,12-13,18H2,1-2H3
InChIKeyVEXRXPAIHVICKW-UHFFFAOYSA-N
MW559.68 g/mol
LogP6.43
Rot. Bonds11

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

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-methoxybenzenesulfonamide (PubChem CID 54688928) has the molecular formula C32H33NO6S and a molecular weight of 559.68 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-methoxybenzenesulfonamide
PubChem CID54688928
Molecular FormulaC32H33NO6S
Molecular Weight559.68 g/mol
Exact Mass559.20
IUPAC NameN-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-methoxybenzenesulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C32H33NO6S/c1-3-22(18-21-8-5-4-6-9-21)29-20-28(34)31(32(35)39-29)30(23-12-13-23)24-10-7-11-25(19-24)33-40(36,37)27-16-14-26(38-2)15-17-27/h4-11,14-17,19-20,22-23,30,33-34H,3,12-13,18H2,1-2H3
InChIKeyVEXRXPAIHVICKW-UHFFFAOYSA-N
XLogP6.43
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Sulfonamide-Substituted Cyclooctylpyranone deriv. 35o
CID 54682802
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34g
CID 54682805
N-[3-[1-(4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl)propyl]phenyl]benzenesulfonamide
CID 54685688
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35p
CID 54685690
N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)-2H-pyran-3-yl]methyl}phenyl)benzenesulfonamide
CID 54688927
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35q
CID 54688954
Sulfonamide-Substituted Cyclooctylpyranone deriv. 36j
CID 54688965
3,5-Bis(4-ethoxybenzenesulfonamido)benzoic acid
CID 2390814
N-[3-[Cyclopropyl(4-hydroxy-7-methoxy-2-oxo-2H-1-benzopyran-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
CID 54688908
(2E)-3-(3-(((4-Methoxyphenyl)sulfonyl)amino)phenyl)-2-propenoic acid
CID 805419
3-(4-{4-[(3-Carboxyphenyl)sulfamoyl]phenoxy}benzenesulfonamido)benzoic acid
CID 2268868
3-[4-[(4-Methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid
CID 139561380

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]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-methoxybenzenesulfonamide (CID 54688928) is N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-methoxybenzenesulfonamide is CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(OC)cc3)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]-4-methoxybenzenesulfonamide?
The InChIKey is VEXRXPAIHVICKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO6S/c1-3-22(18-21-8-5-4-6-9-21)29-20-28(34)31(32(35)39-29)30(23-12-13-23)24-10-7-11-25(19-24)33-40(36,37)27-16-14-26(38-2)15-17-27/h4-11,14-17,19-20,22-23,30,33-34H,3,12-13,18H2,1-2H3.
What are the key properties of N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-methoxybenzenesulfonamide?
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 559.68 g/mol, XLogP of 6.43, 11 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]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 54688928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).