2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride

C13H16ClNO4S — CID 82909707

IUPAC2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
SMILESCc1ccc(OCC(=O)NCC2CC2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16ClNO4S/c1-9-2-5-11(12(6-9)20(14,17)18)19-8-13(16)15-7-10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3,(H,15,16)
InChIKeyDGIFMOWIHCHBCJ-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.83
Rot. Bonds6

About 2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride

2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride (PubChem CID 82909707) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
PubChem CID82909707
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
SMILESCc1ccc(OCC(=O)NCC2CC2)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16ClNO4S/c1-9-2-5-11(12(6-9)20(14,17)18)19-8-13(16)15-7-10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3,(H,15,16)
InChIKeyDGIFMOWIHCHBCJ-UHFFFAOYSA-N
XLogP1.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-2-(4-methyl-2-sulfamoylphenoxy)acetamide
CID 82921293
5-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82921961
5-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzenesulfonyl chloride
CID 82911879
5-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911896
3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82910326
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106123697
N-(cyclopropylmethyl)-2-(2,3-dimethyl-4-sulfamoylphenoxy)acetamide
CID 82913298
2-[2-(dimethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride
CID 82910026
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82911753
5-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzenesulfonyl chloride
CID 82911716
N-(cyclopropylmethyl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 112810655
2-(2,4-dimethylphenoxy)-N-(piperidin-3-ylmethyl)acetamide
CID 119462971

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride?
The IUPAC name of 2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride (CID 82909707) is 2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride is Cc1ccc(OCC(=O)NCC2CC2)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride?
The InChIKey is DGIFMOWIHCHBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-9-2-5-11(12(6-9)20(14,17)18)19-8-13(16)15-7-10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3,(H,15,16).
What are the key properties of 2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride?
2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82909707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).