N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide

C12H16ClF2NO2S — CID 107492877

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCl)CC(F)F)c(C)c1
InChIInChI=1S/C12H16ClF2NO2S/c1-9-3-4-11(10(2)7-9)19(17,18)16(6-5-13)8-12(14)15/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyIJAQLSGEDWLTHF-UHFFFAOYSA-N
MW311.78 g/mol
LogP2.80
Rot. Bonds6

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide (PubChem CID 107492877) has the molecular formula C12H16ClF2NO2S and a molecular weight of 311.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide
PubChem CID107492877
Molecular FormulaC12H16ClF2NO2S
Molecular Weight311.78 g/mol
Exact Mass311.06
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCl)CC(F)F)c(C)c1
InChIInChI=1S/C12H16ClF2NO2S/c1-9-3-4-11(10(2)7-9)19(17,18)16(6-5-13)8-12(14)15/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyIJAQLSGEDWLTHF-UHFFFAOYSA-N
XLogP2.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 52.80
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-(1-chloropropan-2-yl)-N,2,4-trimethylbenzenesulfonamide
CID 104556527
3,4-dichloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)benzenesulfonamide
CID 107492813
N-(2-aminoethyl)-N-ethyl-2,4-dimethylbenzenesulfonamide
CID 28707755
N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide
CID 80672779
N-(2-aminopropyl)-N,2,4-trimethylbenzenesulfonamide
CID 63766579
N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 80670731
N-[4-[2-chloroethyl(2,2-difluoroethyl)sulfamoyl]phenyl]acetamide
CID 107492878
N-(2-aminoethyl)-N-butyl-2,4-dimethylbenzenesulfonamide
CID 63767520
2-[(2,4-dimethylphenyl)sulfonyl-ethylamino]acetic acid
CID 54900564
N-(2,2-difluoroethyl)-2,5-difluoro-N-propylbenzenesulfonamide
CID 60607549
3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 76910468
2,5-dichloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide
CID 107483495

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide (CID 107492877) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCl)CC(F)F)c(C)c1.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide?
The InChIKey is IJAQLSGEDWLTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO2S/c1-9-3-4-11(10(2)7-9)19(17,18)16(6-5-13)8-12(14)15/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide has a molecular weight of 311.78 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 107492877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).