3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride

C13H15Cl2NO3S — CID 103164416

IUPAC3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(Cl)c1NC(=O)CC1CCC1
InChIInChI=1S/C13H15Cl2NO3S/c1-8-5-10(20(15,18)19)7-11(14)13(8)16-12(17)6-9-3-2-4-9/h5,7,9H,2-4,6H2,1H3,(H,16,17)
InChIKeyHIROIQIPWZDIMI-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.70
Rot. Bonds4

About 3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride

3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride (PubChem CID 103164416) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is 3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride
PubChem CID103164416
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(Cl)c1NC(=O)CC1CCC1
InChIInChI=1S/C13H15Cl2NO3S/c1-8-5-10(20(15,18)19)7-11(14)13(8)16-12(17)6-9-3-2-4-9/h5,7,9H,2-4,6H2,1H3,(H,16,17)
InChIKeyHIROIQIPWZDIMI-UHFFFAOYSA-N
XLogP3.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride
CID 103162291
3-chloro-5-methyl-4-[(2-methylcyclopentanecarbonyl)amino]benzenesulfonyl chloride
CID 107180023
N-(4-bromo-2,6-dimethylphenyl)-2-cyclobutylacetamide
CID 103714250
3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride
CID 107002055
3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
CID 66262669
N-(4-bromo-2,6-dichlorophenyl)-2-cyclopentylacetamide
CID 68711978
N-(2-chloro-6-methyl-4-sulfamoylphenyl)cyclobutanecarboxamide
CID 66255370
2-cyclobutyl-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 103164399
3-chloro-5-methyl-4-(pyridine-4-carbonylamino)benzenesulfonyl chloride
CID 66262671
N-(2-amino-4-bromo-6-methylphenyl)-2-cycloheptylacetamide
CID 114457042
3,5-dimethyl-4-(pentanoylamino)benzenesulfonyl chloride
CID 18070783
N-(2-chloro-4,6-dimethylphenyl)-3-[cyclobutylmethyl(methyl)amino]propanamide
CID 91834471

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride (CID 103164416) is 3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(Cl)c1NC(=O)CC1CCC1.
What is the InChIKey of 3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride?
The InChIKey is HIROIQIPWZDIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-8-5-10(20(15,18)19)7-11(14)13(8)16-12(17)6-9-3-2-4-9/h5,7,9H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride?
3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride has a molecular weight of 336.24 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 103164416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).