4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide

C8H8Cl2FNO2S — CID 81458333

IUPAC4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C8H8Cl2FNO2S/c1-12-15(13,14)6-2-5(4-9)8(10)7(11)3-6/h2-3,12H,4H2,1H3
InChIKeySQYZFRAKTCWEBU-UHFFFAOYSA-N
MW272.13 g/mol
LogP2.13
Rot. Bonds3

About 4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide

4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide (PubChem CID 81458333) has the molecular formula C8H8Cl2FNO2S and a molecular weight of 272.13 g/mol. Its IUPAC name is 4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide
PubChem CID81458333
Molecular FormulaC8H8Cl2FNO2S
Molecular Weight272.13 g/mol
Exact Mass270.96
IUPAC Name4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C8H8Cl2FNO2S/c1-12-15(13,14)6-2-5(4-9)8(10)7(11)3-6/h2-3,12H,4H2,1H3
InChIKeySQYZFRAKTCWEBU-UHFFFAOYSA-N
XLogP2.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 52.13
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

4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 81462040
4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 81458456
4-chloro-N-(2,2-difluoroethyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 115409189
4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide
CID 81457118
4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide
CID 81458331
4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 81458133
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156
3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053877
3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 106032224
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 103466084
4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82944052

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide (CID 81458333) is 4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(F)c(Cl)c(CCl)c1.
What is the InChIKey of 4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide?
The InChIKey is SQYZFRAKTCWEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2FNO2S/c1-12-15(13,14)6-2-5(4-9)8(10)7(11)3-6/h2-3,12H,4H2,1H3.
What are the key properties of 4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide?
4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide has a molecular weight of 272.13 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 81458333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).