3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride

C14H18ClNO3S — CID 65370161

IUPAC3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)NCC2CCC2)c1C
InChIInChI=1S/C14H18ClNO3S/c1-9-6-12(20(15,18)19)7-13(10(9)2)14(17)16-8-11-4-3-5-11/h6-7,11H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyHIHHRVHPSYOZKO-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.76
Rot. Bonds4

About 3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride

3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride (PubChem CID 65370161) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride
PubChem CID65370161
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)NCC2CCC2)c1C
InChIInChI=1S/C14H18ClNO3S/c1-9-6-12(20(15,18)19)7-13(10(9)2)14(17)16-8-11-4-3-5-11/h6-7,11H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyHIHHRVHPSYOZKO-UHFFFAOYSA-N
XLogP2.76
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65368199
4-chloro-3-(cyclohexylmethylcarbamoyl)benzenesulfonyl chloride
CID 65371129
4-chloro-3-(cyclopropylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81453179
cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65396566
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65395992
3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368768
5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
CID 116739998
5-(cyclobutylmethylcarbamoyl)-1-ethylpyrrole-3-sulfonyl chloride
CID 114611200
5-amino-N-(cyclobutylmethyl)-2-methylbenzamide;hydrochloride
CID 120622474
3-chloro-5-(3-cyclopropylpropylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 107100777
3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride
CID 65367984

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride (CID 65370161) is 3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C(=O)NCC2CCC2)c1C.
What is the InChIKey of 3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride?
The InChIKey is HIHHRVHPSYOZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-9-6-12(20(15,18)19)7-13(10(9)2)14(17)16-8-11-4-3-5-11/h6-7,11H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride?
3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride has a molecular weight of 315.82 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 65370161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).