3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride

C9H9Cl2NO3S — CID 107100578

IUPAC3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride
SMILESCNC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C
InChIInChI=1S/C9H9Cl2NO3S/c1-5-7(9(13)12-2)3-6(4-8(5)10)16(11,14)15/h3-4H,1-2H3,(H,12,13)
InChIKeyRSSMABQUPRTOFK-UHFFFAOYSA-N
MW282.15 g/mol
LogP1.94
Rot. Bonds2

About 3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride

3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride (PubChem CID 107100578) has the molecular formula C9H9Cl2NO3S and a molecular weight of 282.15 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride
PubChem CID107100578
Molecular FormulaC9H9Cl2NO3S
Molecular Weight282.15 g/mol
Exact Mass280.97
IUPAC Name3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride
SMILESCNC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C
InChIInChI=1S/C9H9Cl2NO3S/c1-5-7(9(13)12-2)3-6(4-8(5)10)16(11,14)15/h3-4H,1-2H3,(H,12,13)
InChIKeyRSSMABQUPRTOFK-UHFFFAOYSA-N
XLogP1.94
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 107100588
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
3,5-dichloro-N,2-dimethylbenzamide
CID 143932628
3-chloro-5-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100658
3-chloro-5-(2-ethylsulfinylethylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100767
3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 107100736
3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100777
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 107100667
3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 107100677
5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
CID 116739998
3-chloro-2-methyl-5-sulfamoylbenzamide
CID 107100898
3-chloro-5-[cyclobutylmethyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 107100665

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride (CID 107100578) is 3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride is CNC(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C.
What is the InChIKey of 3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is RSSMABQUPRTOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO3S/c1-5-7(9(13)12-2)3-6(4-8(5)10)16(11,14)15/h3-4H,1-2H3,(H,12,13).
What are the key properties of 3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride?
3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 282.15 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-5-(methylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 107100578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).