1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide

C12H18FNO2S2 — CID 99837019

IUPAC1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide
SMILESCSC[C@H](C)NS(=O)(=O)Cc1ccc(C)cc1F
InChIInChI=1S/C12H18FNO2S2/c1-9-4-5-11(12(13)6-9)8-18(15,16)14-10(2)7-17-3/h4-6,10,14H,7-8H2,1-3H3/t10-/m0/s1
InChIKeyXKXVCDKMCUSNKC-JTQLQIEISA-N
MW291.41 g/mol
LogP2.31
Rot. Bonds6

About 1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide

1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide (PubChem CID 99837019) has the molecular formula C12H18FNO2S2 and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide
PubChem CID99837019
Molecular FormulaC12H18FNO2S2
Molecular Weight291.41 g/mol
Exact Mass291.08
IUPAC Name1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide
SMILESCSC[C@H](C)NS(=O)(=O)Cc1ccc(C)cc1F
InChIInChI=1S/C12H18FNO2S2/c1-9-4-5-11(12(13)6-9)8-18(15,16)14-10(2)7-17-3/h4-6,10,14H,7-8H2,1-3H3/t10-/m0/s1
InChIKeyXKXVCDKMCUSNKC-JTQLQIEISA-N
XLogP2.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluoro-4-methylphenyl)methylsulfonylamino]-4-methylpentanoic acid
CID 122069960
1-(2-fluoro-4-methylphenyl)-N-pyrimidin-2-ylmethanesulfonamide
CID 131962997
N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-fluoro-4-methylphenyl)methanesulfonamide
CID 124625111
1-[4-(aminomethyl)phenyl]-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide
CID 106079683
1-(2-chloro-4-methylphenyl)-N-propan-2-ylmethanesulfonamide
CID 140936519
1-(2-fluorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]methanesulfonamide
CID 93487203
2-fluoro-4-methyl-1-(2-methylpropyl)benzene
CID 59283432
1-(2-fluorophenyl)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide
CID 100567034
N-[(2-fluoro-4-methylphenyl)methylsulfonyl]quinoline-4-carboxamide
CID 167781421
N-[(2-fluoro-4-methylphenyl)methyl]ethanamine
CID 61033995
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106079623
N-[3,4-difluoro-2-[(2-fluoro-4-methylphenyl)methyl]phenyl]methanesulfonamide
CID 160737996

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide (CID 99837019) is 1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide is CSC[C@H](C)NS(=O)(=O)Cc1ccc(C)cc1F.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide?
The InChIKey is XKXVCDKMCUSNKC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18FNO2S2/c1-9-4-5-11(12(13)6-9)8-18(15,16)14-10(2)7-17-3/h4-6,10,14H,7-8H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide?
1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide has a molecular weight of 291.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]methanesulfonamide is sourced from PubChem (CID 99837019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).