N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide

C17H21NO3S — CID 800852

IUPACN-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C17H21NO3S/c1-12-5-8-14(9-6-12)22(20,21)18-13-7-10-16(19)15(11-13)17(2,3)4/h5-11,18-19H,1-4H3
InChIKeyIMWDTDRVHSQDFT-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.80
Rot. Bonds3

About N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide

N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 800852) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide
PubChem CID800852
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C17H21NO3S/c1-12-5-8-14(9-6-12)22(20,21)18-13-7-10-16(19)15(11-13)17(2,3)4/h5-11,18-19H,1-4H3
InChIKeyIMWDTDRVHSQDFT-UHFFFAOYSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide 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

N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
2-amino-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 54080223
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169369956
N-(4-iodo-3-methylphenyl)-4-methylbenzenesulfonamide
CID 86078083
N-[3-(2,7-dihydroxynaphthalen-1-yl)-4-hydroxyphenyl]-4-methylbenzenesulfonamide
CID 25037495
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
N-[4-hydroxy-3-[(Z)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 2956443
4-hydroxy-3-[(4-methylphenyl)sulfonylamino]benzenesulfonamide
CID 169373397
[2-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
CID 169371107
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide (CID 800852) is N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is IMWDTDRVHSQDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-12-5-8-14(9-6-12)22(20,21)18-13-7-10-16(19)15(11-13)17(2,3)4/h5-11,18-19H,1-4H3.
What are the key properties of N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide?
N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 319.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 800852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).