N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide

C17H20FNO2S — CID 100694924

IUPACN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1ccc([C@H](C)NS(=O)(=O)c2ccc(F)c(C)c2)c(C)c1
InChIInChI=1S/C17H20FNO2S/c1-11-5-7-16(12(2)9-11)14(4)19-22(20,21)15-6-8-17(18)13(3)10-15/h5-10,14,19H,1-4H3/t14-/m0/s1
InChIKeyBLASGSUVJOCVJM-AWEZNQCLSA-N
MW321.42 g/mol
LogP3.79
Rot. Bonds4

About N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide

N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 100694924) has the molecular formula C17H20FNO2S and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID100694924
Molecular FormulaC17H20FNO2S
Molecular Weight321.42 g/mol
Exact Mass321.12
IUPAC NameN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1ccc([C@H](C)NS(=O)(=O)c2ccc(F)c(C)c2)c(C)c1
InChIInChI=1S/C17H20FNO2S/c1-11-5-7-16(12(2)9-11)14(4)19-22(20,21)15-6-8-17(18)13(3)10-15/h5-10,14,19H,1-4H3/t14-/m0/s1
InChIKeyBLASGSUVJOCVJM-AWEZNQCLSA-N
XLogP3.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 28565515
N-[5-[[(1S)-1-(2,4-dimethylphenyl)ethyl]sulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 100747184
3-chloro-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 92675602
2,5-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 22201049
N-[1-(2,4-dimethylphenyl)ethyl]-1H-pyrazole-4-sulfonamide
CID 54867726
3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752311
4-amino-3-fluoro-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 82845464
5-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 133201694
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 142670856
N-tert-butyl-4-fluoro-3-methylbenzenesulfonamide
CID 9267364
N-[1-(2,4-difluorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 51169578
2,3-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 43907923

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide (CID 100694924) is N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1ccc([C@H](C)NS(=O)(=O)c2ccc(F)c(C)c2)c(C)c1.
What is the InChIKey of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is BLASGSUVJOCVJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FNO2S/c1-11-5-7-16(12(2)9-11)14(4)19-22(20,21)15-6-8-17(18)13(3)10-15/h5-10,14,19H,1-4H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 321.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 100694924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).