4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide

C18H22FNO2S — CID 3673716

IUPAC4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide
SMILESCc1ccc(F)cc1CNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H22FNO2S/c1-13-5-8-16(19)11-14(13)12-20-23(21,22)17-9-6-15(7-10-17)18(2,3)4/h5-11,20H,12H2,1-4H3
InChIKeyCMRXMCQTYSXPMY-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.91
Rot. Bonds4

About 4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide

4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide (PubChem CID 3673716) has the molecular formula C18H22FNO2S and a molecular weight of 335.44 g/mol. Its IUPAC name is 4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide
PubChem CID3673716
Molecular FormulaC18H22FNO2S
Molecular Weight335.44 g/mol
Exact Mass335.14
IUPAC Name4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide
SMILESCc1ccc(F)cc1CNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H22FNO2S/c1-13-5-8-16(19)11-14(13)12-20-23(21,22)17-9-6-15(7-10-17)18(2,3)4/h5-11,20H,12H2,1-4H3
InChIKeyCMRXMCQTYSXPMY-UHFFFAOYSA-N
XLogP3.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]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

N-[(5-fluoro-2-methylphenyl)methyl]-4-iodobenzenesulfonamide
CID 3682608
3-[(4-tert-butylphenyl)sulfonylamino]-N-(5-fluoro-2-methylphenyl)propanamide
CID 9211693
4-chloro-N-[(2,5-difluorophenyl)methyl]benzenesulfonamide
CID 110780979
N-[(2-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 3835603
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 17101469
N-[(5-fluoro-2-methylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 115968243
4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22209366
4-tert-butyl-N-ethylbenzenesulfonamide
CID 846956
N-[(2,5-dimethylphenyl)methyl]benzenesulfonamide;hydrochloride
CID 142645086
2-[[2-(4-tert-butylphenyl)sulfonylethylamino]methyl]-4-fluorophenol
CID 167759201
4-fluoro-N-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 110291434
N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 110416259

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide (CID 3673716) is 4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide is Cc1ccc(F)cc1CNS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is CMRXMCQTYSXPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2S/c1-13-5-8-16(19)11-14(13)12-20-23(21,22)17-9-6-15(7-10-17)18(2,3)4/h5-11,20H,12H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide?
4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 335.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3673716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).