N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide

C23H24N2O6S — CID 45272702

IUPACN-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIInChI=1S/C23H24N2O6S/c1-2-3-4-15-5-7-18(8-6-15)25-32(30,31)19-11-9-17(10-12-19)24-23(29)16-13-20(26)22(28)21(27)14-16/h5-14,25-28H,2-4H2,1H3,(H,24,29)
InChIKeyOWNLZAUOVGUCBX-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.20
Rot. Bonds8

About N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide

N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide (PubChem CID 45272702) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
PubChem CID45272702
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC NameN-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIInChI=1S/C23H24N2O6S/c1-2-3-4-15-5-7-18(8-6-15)25-32(30,31)19-11-9-17(10-12-19)24-23(29)16-13-20(26)22(28)21(27)14-16/h5-14,25-28H,2-4H2,1H3,(H,24,29)
InChIKeyOWNLZAUOVGUCBX-UHFFFAOYSA-N
XLogP4.20
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4,5-Trihydroxy-N-Phenylbenzamide
CID 80427
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 44517716
N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 44517717
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45271848
N-[4-[(3-chloro-2-fluoro-phenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 86573545
N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45267567
N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45269308
[2,3-Diacetoxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 45269341
3,4,5-trihydroxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 45271856
3,4,5-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]benzamide
CID 168290180
3,4,5-trihydroxy-N-[2-[(3,4,5-trihydroxybenzoyl)amino]phenyl]benzamide
CID 9887873
N-[4-(3,4,5-triihydroxy-benzoylamino)-phenyl]-3,4,5-trihydroxy-benzamide
CID 9909579

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide (CID 45272702) is N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide is CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1.
What is the InChIKey of N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The InChIKey is OWNLZAUOVGUCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-2-3-4-15-5-7-18(8-6-15)25-32(30,31)19-11-9-17(10-12-19)24-23(29)16-13-20(26)22(28)21(27)14-16/h5-14,25-28H,2-4H2,1H3,(H,24,29).
What are the key properties of N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide has a molecular weight of 456.52 g/mol, XLogP of 4.20, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 45272702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).