3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride

C12H15Cl2NO4S2 — CID 107100767

IUPAC3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride
SMILESCCS(=O)CCNC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C
InChIInChI=1S/C12H15Cl2NO4S2/c1-3-20(17)5-4-15-12(16)10-6-9(21(14,18)19)7-11(13)8(10)2/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyRJWCTRRZELULJI-UHFFFAOYSA-N
MW372.30 g/mol
LogP2.07
Rot. Bonds6

About 3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride

3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride (PubChem CID 107100767) has the molecular formula C12H15Cl2NO4S2 and a molecular weight of 372.30 g/mol. Its IUPAC name is 3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride
PubChem CID107100767
Molecular FormulaC12H15Cl2NO4S2
Molecular Weight372.30 g/mol
Exact Mass370.98
IUPAC Name3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride
SMILESCCS(=O)CCNC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C
InChIInChI=1S/C12H15Cl2NO4S2/c1-3-20(17)5-4-15-12(16)10-6-9(21(14,18)19)7-11(13)8(10)2/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyRJWCTRRZELULJI-UHFFFAOYSA-N
XLogP2.07
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 107100736
3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride
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3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride
CID 107100578
3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
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3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100658
3-chloro-N-(2-methoxyethyl)-2-methyl-5-sulfamoylbenzamide
CID 107100880
3-chloro-2-methyl-N-(2-methylsulfonylethyl)-5-sulfamoylbenzamide
CID 107100939
1-cyclopropyl-5-(2-ethylsulfinylethylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 114611595
2-chloro-4-(2-ethylsulfinylethylsulfamoyl)benzoic acid
CID 107090287
N-(2-ethylsulfinylethyl)-2-hydroxy-4-methylbenzamide
CID 115629353
3-bromo-5-chloro-N-(2-ethylsulfinylethyl)benzamide
CID 103826993

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride (CID 107100767) is 3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride is CCS(=O)CCNC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C.
What is the InChIKey of 3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The InChIKey is RJWCTRRZELULJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4S2/c1-3-20(17)5-4-15-12(16)10-6-9(21(14,18)19)7-11(13)8(10)2/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride?
3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride has a molecular weight of 372.30 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 107100767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).