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

C13H16ClNO3S — CID 103162291

IUPAC4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1NC(=O)CC1CCC1
InChIInChI=1S/C13H16ClNO3S/c1-9-7-11(19(14,17)18)5-6-12(9)15-13(16)8-10-3-2-4-10/h5-7,10H,2-4,8H2,1H3,(H,15,16)
InChIKeyCAINFOJTNRURQV-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.05
Rot. Bonds4

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

4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride (PubChem CID 103162291) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride
PubChem CID103162291
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1NC(=O)CC1CCC1
InChIInChI=1S/C13H16ClNO3S/c1-9-7-11(19(14,17)18)5-6-12(9)15-13(16)8-10-3-2-4-10/h5-7,10H,2-4,8H2,1H3,(H,15,16)
InChIKeyCAINFOJTNRURQV-UHFFFAOYSA-N
XLogP3.05
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclobutyl-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 103164399
3-chloro-4-[(2-cyclobutylacetyl)amino]-5-methylbenzenesulfonyl chloride
CID 103164416
3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
CID 65157203
3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride
CID 81330911
3-methyl-4-[(2-propoxyacetyl)amino]benzenesulfonyl chloride
CID 107938552
3-bromo-4-(3-cyclopentylpropanoylamino)benzenesulfonyl chloride
CID 43096758
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-(2,4-dimethylphenyl)acetamide
CID 110355965
N-(2,4-dimethylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969538
N-(4-bromo-2-methylphenyl)-2-piperidin-4-ylacetamide
CID 54910115
N-(2-chloro-5-sulfamoylphenyl)-2-cyclohexylacetamide
CID 61130512
N-(2,4-dimethylphenyl)-2-(1-methylpiperidin-3-yl)acetamide
CID 110857208
N-(4-amino-2-chlorophenyl)-2-cyclohexylacetamide
CID 28776891

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride?
The IUPAC name of 4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride (CID 103162291) is 4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1NC(=O)CC1CCC1.
What is the InChIKey of 4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride?
The InChIKey is CAINFOJTNRURQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-9-7-11(19(14,17)18)5-6-12(9)15-13(16)8-10-3-2-4-10/h5-7,10H,2-4,8H2,1H3,(H,15,16).
What are the key properties of 4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride?
4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride has a molecular weight of 301.80 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 103162291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).