2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride

C12H16ClNO5S2 — CID 65370576

IUPAC2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride
SMILESCc1cc(C(=O)NCCS(C)(=O)=O)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C12H16ClNO5S2/c1-8-6-10(7-11(9(8)2)21(13,18)19)12(15)14-4-5-20(3,16)17/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyMSLRFMQJVYJMDF-UHFFFAOYSA-N
MW353.85 g/mol
LogP1.01
Rot. Bonds5

About 2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride

2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65370576) has the molecular formula C12H16ClNO5S2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride
PubChem CID65370576
Molecular FormulaC12H16ClNO5S2
Molecular Weight353.85 g/mol
Exact Mass353.02
IUPAC Name2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride
SMILESCc1cc(C(=O)NCCS(C)(=O)=O)cc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C12H16ClNO5S2/c1-8-6-10(7-11(9(8)2)21(13,18)19)12(15)14-4-5-20(3,16)17/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyMSLRFMQJVYJMDF-UHFFFAOYSA-N
XLogP1.01
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-(2-methylsulfonylethyl)benzamide
CID 47230479
4-amino-3-methyl-N-(2-methylsulfonylethyl)benzamide
CID 54932022
5-(cyclopropylcarbamoyl)-2,3-dimethylbenzenesulfonyl chloride
CID 65367549
4-hydrazinyl-3-methyl-N-(2-methylsulfonylethyl)benzamide
CID 63211458
5-(cyclohexylcarbamoyl)-2,3-dimethylbenzenesulfonyl chloride
CID 65367157
3-bromo-2-methyl-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81487869
5-carbamoyl-2,3-dimethylbenzenesulfonyl chloride
CID 65368231
3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65396843
3-methyl-N-(2-methylsulfonylethyl)-5-sulfamoylbenzamide
CID 65386461
3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid
CID 119177471
2-methyl-5-(3-methylsulfonylpropylcarbamoyl)thiophene-3-sulfonyl chloride
CID 115994051
2-bromo-3-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766575

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride (CID 65370576) is 2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride is Cc1cc(C(=O)NCCS(C)(=O)=O)cc(S(=O)(=O)Cl)c1C.
What is the InChIKey of 2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is MSLRFMQJVYJMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S2/c1-8-6-10(7-11(9(8)2)21(13,18)19)12(15)14-4-5-20(3,16)17/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride?
2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 353.85 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65370576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).