5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

C11H14ClF2NO2S2 — CID 105118487

IUPAC5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cc(CCl)cc(F)c1F
InChIInChI=1S/C11H14ClF2NO2S2/c1-15(3-4-18-2)19(16,17)10-6-8(7-12)5-9(13)11(10)14/h5-6H,3-4,7H2,1-2H3
InChIKeyHQVGCLIBLWOOBS-UHFFFAOYSA-N
MW329.82 g/mol
LogP2.69
Rot. Bonds6

About 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 105118487) has the molecular formula C11H14ClF2NO2S2 and a molecular weight of 329.82 g/mol. Its IUPAC name is 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID105118487
Molecular FormulaC11H14ClF2NO2S2
Molecular Weight329.82 g/mol
Exact Mass329.01
IUPAC Name5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cc(CCl)cc(F)c1F
InChIInChI=1S/C11H14ClF2NO2S2/c1-15(3-4-18-2)19(16,17)10-6-8(7-12)5-9(13)11(10)14/h5-6H,3-4,7H2,1-2H3
InChIKeyHQVGCLIBLWOOBS-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-5-methyl-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 71973903
N-(3-chloropropyl)-N-(1-methylethyl)-3-trifluoromethylbenzenesulfonamide
CID 23323132
N-(6-chlorohexyl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
CID 85745051
N-(3-chloropropyl)-2,4,5-trifluoro-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 88683851
1-(Chloromethyl)-2,5-difluoro-3-methylsulfonylbenzene
CID 176174571
1-(Chloromethyl)-3-fluoro-5-methylsulfonylbenzene
CID 176174747
1-(Chloromethyl)-3-ethylsulfonyl-5-fluorobenzene
CID 176708576
4-Chloro-1-(4-fluoro-3-methylphenyl)sulfonylpiperidine
CID 28347325
N-(3-chloropropyl)-4-fluoro-3-methylbenzenesulfonamide
CID 28347449
4-(2-chloroethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60890472
4-(2-chloroethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61062150
4-(2-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384470

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 105118487) is 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is CSCCN(C)S(=O)(=O)c1cc(CCl)cc(F)c1F.
What is the InChIKey of 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is HQVGCLIBLWOOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2NO2S2/c1-15(3-4-18-2)19(16,17)10-6-8(7-12)5-9(13)11(10)14/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 329.82 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 105118487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).