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

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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).