3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride

C13H18ClNO3S — CID 65368199

IUPAC3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)NCC(C)C)c1C
InChIInChI=1S/C13H18ClNO3S/c1-8(2)7-15-13(16)12-6-11(19(14,17)18)5-9(3)10(12)4/h5-6,8H,7H2,1-4H3,(H,15,16)
InChIKeyLWZITOQYRZMIBE-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.62
Rot. Bonds4

About 3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride

3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65368199) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
PubChem CID65368199
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)NCC(C)C)c1C
InChIInChI=1S/C13H18ClNO3S/c1-8(2)7-15-13(16)12-6-11(19(14,17)18)5-9(3)10(12)4/h5-6,8H,7H2,1-4H3,(H,15,16)
InChIKeyLWZITOQYRZMIBE-UHFFFAOYSA-N
XLogP2.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368768
3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride
CID 65370161
5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
CID 116739998
3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 113304109
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride
CID 65367984
2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367998
2-chloro-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 47101886
3-chloro-4-methyl-5-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 107100736
4,5-dichloro-1-N,2-N-bis(2-methylpropyl)benzene-1,2-dicarboxamide
CID 23967386

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride (CID 65368199) is 3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C(=O)NCC(C)C)c1C.
What is the InChIKey of 3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is LWZITOQYRZMIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-8(2)7-15-13(16)12-6-11(19(14,17)18)5-9(3)10(12)4/h5-6,8H,7H2,1-4H3,(H,15,16).
What are the key properties of 3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride?
3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 303.81 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).