4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H14ClF4NO2S — CID 79177243

IUPAC4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCC(C)N(CC(F)(F)F)S(=O)(=O)c1ccc(CCl)cc1F
InChIInChI=1S/C12H14ClF4NO2S/c1-8(2)18(7-12(15,16)17)21(19,20)11-4-3-9(6-13)5-10(11)14/h3-5,8H,6-7H2,1-2H3
InChIKeyMAPPTFHSBAYZRA-UHFFFAOYSA-N
MW347.76 g/mol
LogP3.53
Rot. Bonds5

About 4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 79177243) has the molecular formula C12H14ClF4NO2S and a molecular weight of 347.76 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID79177243
Molecular FormulaC12H14ClF4NO2S
Molecular Weight347.76 g/mol
Exact Mass347.04
IUPAC Name4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCC(C)N(CC(F)(F)F)S(=O)(=O)c1ccc(CCl)cc1F
InChIInChI=1S/C12H14ClF4NO2S/c1-8(2)18(7-12(15,16)17)21(19,20)11-4-3-9(6-13)5-10(11)14/h3-5,8H,6-7H2,1-2H3
InChIKeyMAPPTFHSBAYZRA-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-chloroethyl)-p-toluenesulphonamide
CID 96039
2-(Chloromethyl)-2-methyl-1-[(4-methylphenyl)sulfonyl]aziridine
CID 568923
N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide
CID 710706
1-Tosyl-2-(trifluoromethyl)aziridine
CID 56850864
(2S,4R)-4-chloro-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 44425727
4-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 44425735
N-(4-Chloro-6,6,6-trifluorohexyl)-p-toluenesulfonamide
CID 102232565
N-(2-Chloroethyl)-N-(2-chloropropyl)-p-toluenesulphonamide
CID 117277
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
1-(4-Methylphenyl)sulfonyl-3,6-bis(trifluoromethyl)azepine
CID 13552014
N,N-dipropyl-4-(trifluoromethyl)benzenesulfonamide
CID 21210253
N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide
CID 53260977

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 79177243) is 4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CC(C)N(CC(F)(F)F)S(=O)(=O)c1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is MAPPTFHSBAYZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4NO2S/c1-8(2)18(7-12(15,16)17)21(19,20)11-4-3-9(6-13)5-10(11)14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 347.76 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 79177243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).