3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride

C9H10ClNO3S — CID 65367984

IUPAC3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(N)=O)c1C
InChIInChI=1S/C9H10ClNO3S/c1-5-3-7(15(10,13)14)4-8(6(5)2)9(11)12/h3-4H,1-2H3,(H2,11,12)
InChIKeyUAMZEBUHCPIOTG-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.33
Rot. Bonds2

About 3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride

3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride (PubChem CID 65367984) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride
PubChem CID65367984
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(N)=O)c1C
InChIInChI=1S/C9H10ClNO3S/c1-5-3-7(15(10,13)14)4-8(6(5)2)9(11)12/h3-4H,1-2H3,(H2,11,12)
InChIKeyUAMZEBUHCPIOTG-UHFFFAOYSA-N
XLogP1.33
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
CID 116739998
2,3-dimethyl-5-sulfamoylbenzamide
CID 65373668
2,3-dimethyl-5-(methylsulfamoyl)benzamide
CID 155439056
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
3-hydroxy-4,5-dimethylbenzenesulfonyl chloride
CID 130769314
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891
3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65368199
cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65396566
5-chlorosulfonyl-2-hydroxy-3-methylbenzoic acid
CID 16778297
cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65395992
3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368768

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride (CID 65367984) is 3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C(N)=O)c1C.
What is the InChIKey of 3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride?
The InChIKey is UAMZEBUHCPIOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c1-5-3-7(15(10,13)14)4-8(6(5)2)9(11)12/h3-4H,1-2H3,(H2,11,12).
What are the key properties of 3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride?
3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride has a molecular weight of 247.70 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 65367984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).