4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride

C13H16ClNO4S — CID 82916560

IUPAC4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride
SMILESCc1cc(OC(C)C(=O)NC2CC2)ccc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c1-8-7-11(5-6-12(8)20(14,17)18)19-9(2)13(16)15-10-3-4-10/h5-7,9-10H,3-4H2,1-2H3,(H,15,16)
InChIKeyBXZJSPJAQMNYLS-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.97
Rot. Bonds5

About 4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride

4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride (PubChem CID 82916560) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride
PubChem CID82916560
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride
SMILESCc1cc(OC(C)C(=O)NC2CC2)ccc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c1-8-7-11(5-6-12(8)20(14,17)18)19-9(2)13(16)15-10-3-4-10/h5-7,9-10H,3-4H2,1-2H3,(H,15,16)
InChIKeyBXZJSPJAQMNYLS-UHFFFAOYSA-N
XLogP1.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82915575
5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
CID 82911732
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride
CID 82916562
2-(4-bromo-3,5-dimethylphenoxy)-N-cyclopropylpropanamide
CID 103520360
4-[2-(cyclopentylamino)-2-oxoethoxy]-2-methylbenzenesulfonyl chloride
CID 82911512
N-(4-aminocyclohexyl)-2-(4-chloro-3-methylphenoxy)propanamide;hydrochloride
CID 119477645
(2R)-N-cyclopropyl-2-(4-methoxyphenoxy)propanamide
CID 7865701
2-(4-bromo-3-methylphenoxy)-N-cyclohexylpropanamide
CID 83133628
(2S)-N-cyclopropyl-2-naphthalen-2-yloxypropanamide
CID 42561249
N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-(4-hydroxyphenoxy)propanamide
CID 108560042
(2R)-2-(3-chloro-4-fluorophenoxy)-N-cyclopropylpropanamide
CID 7751160
(2S)-2-(3-chlorophenoxy)-N-cyclopropylpropanamide
CID 7722254

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride?
The IUPAC name of 4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride (CID 82916560) is 4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride is Cc1cc(OC(C)C(=O)NC2CC2)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride?
The InChIKey is BXZJSPJAQMNYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8-7-11(5-6-12(8)20(14,17)18)19-9(2)13(16)15-10-3-4-10/h5-7,9-10H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride?
4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82916560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).