3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide

C12H17ClFNO2S — CID 107858748

IUPAC3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C12H17ClFNO2S/c1-9(7-13)8-18(16,17)15-10(2)11-4-3-5-12(14)6-11/h3-6,9-10,15H,7-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyLCGUTKGVHMDDKJ-AXDSSHIGSA-N
MW293.79 g/mol
LogP2.68
Rot. Bonds6

About 3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide

3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide (PubChem CID 107858748) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
PubChem CID107858748
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Name3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C12H17ClFNO2S/c1-9(7-13)8-18(16,17)15-10(2)11-4-3-5-12(14)6-11/h3-6,9-10,15H,7-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyLCGUTKGVHMDDKJ-AXDSSHIGSA-N
XLogP2.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N-[1-(3-fluorophenyl)ethyl]methanesulfonamide
CID 63666225
1-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]methanesulfonamide
CID 107858740
3-chloro-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858599
2-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]ethanesulfonamide
CID 107858739
1-bromo-N-[1-(3-fluorophenyl)ethyl]methanesulfonamide
CID 83086983
N-[(1R)-1-(3-fluorophenyl)ethyl]propane-2-sulfonamide
CID 81366537
3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide
CID 79586262
3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide
CID 79556691
(2S)-1-ethylsulfonyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propan-2-amine
CID 97070520
N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 81369924
(2S)-N-[(S)-(3-fluorophenyl)-phenylmethyl]-2-methoxypropane-1-sulfonamide
CID 99843822
3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide
CID 107863620

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide (CID 107858748) is 3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)N[C@@H](C)c1cccc(F)c1.
What is the InChIKey of 3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide?
The InChIKey is LCGUTKGVHMDDKJ-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-9(7-13)8-18(16,17)15-10(2)11-4-3-5-12(14)6-11/h3-6,9-10,15H,7-8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide?
3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide has a molecular weight of 293.79 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 107858748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).