4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide

C12H14Cl2FNO2S2 — CID 81457451

IUPAC4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
SMILESCN(C1CCSC1)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C12H14Cl2FNO2S2/c1-16(9-2-3-19-7-9)20(17,18)10-4-8(6-13)12(14)11(15)5-10/h4-5,9H,2-3,6-7H2,1H3
InChIKeyKYSBOYCCGYNYKU-UHFFFAOYSA-N
MW358.29 g/mol
LogP3.34
Rot. Bonds4

About 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide

4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 81457451) has the molecular formula C12H14Cl2FNO2S2 and a molecular weight of 358.29 g/mol. Its IUPAC name is 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID81457451
Molecular FormulaC12H14Cl2FNO2S2
Molecular Weight358.29 g/mol
Exact Mass356.98
IUPAC Name4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
SMILESCN(C1CCSC1)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1
InChIInChI=1S/C12H14Cl2FNO2S2/c1-16(9-2-3-19-7-9)20(17,18)10-4-8(6-13)12(14)11(15)5-10/h4-5,9H,2-3,6-7H2,1H3
InChIKeyKYSBOYCCGYNYKU-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.34
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

4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide
CID 81458331
6-amino-5-chloro-N-methyl-N-(thiolan-3-yl)pyridine-3-sulfonamide
CID 64608912
4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 81458133
2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
CID 81426362
4-chloro-3-(chloromethyl)-5-fluoro-N-propan-2-yl-N-propylbenzenesulfonamide
CID 81457118
4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 79187466
4-chloro-3-(chloromethyl)-5-fluoro-N-methylbenzenesulfonamide
CID 81458333
N-methyl-4-(propylamino)-N-(thiolan-3-yl)benzenesulfonamide
CID 62145160
N-methyl-4-(methylamino)-N-(thiolan-3-yl)benzenesulfonamide
CID 43296997
N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine
CID 43313555
4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82944052
4-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-N-ethyl-5-fluorobenzenesulfonamide
CID 81450839

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide (CID 81457451) is 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide is CN(C1CCSC1)S(=O)(=O)c1cc(F)c(Cl)c(CCl)c1.
What is the InChIKey of 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is KYSBOYCCGYNYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO2S2/c1-16(9-2-3-19-7-9)20(17,18)10-4-8(6-13)12(14)11(15)5-10/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide?
4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 358.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 81457451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).