4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride

C12H16ClNO4S — CID 82917549

IUPAC4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
SMILESCCNC(=O)C(C)Oc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C12H16ClNO4S/c1-4-14-12(15)9(3)18-11-6-5-10(7-8(11)2)19(13,16)17/h5-7,9H,4H2,1-3H3,(H,14,15)
InChIKeyQKQNMQYZAGLDBA-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.83
Rot. Bonds5

About 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride

4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride (PubChem CID 82917549) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
PubChem CID82917549
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
SMILESCCNC(=O)C(C)Oc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C12H16ClNO4S/c1-4-14-12(15)9(3)18-11-6-5-10(7-8(11)2)19(13,16)17/h5-7,9H,4H2,1-3H3,(H,14,15)
InChIKeyQKQNMQYZAGLDBA-UHFFFAOYSA-N
XLogP1.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82917077
4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid
CID 107673535
2-(2-methyl-4-sulfamoylphenoxy)-N-propan-2-ylpropanamide
CID 82921728
3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82917075
(2R)-N-ethyl-2-(2,3,5-trimethylphenoxy)propanamide
CID 28631725
(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879
N-ethyl-2-(5-fluoro-2-methylphenoxy)propanamide
CID 102990501
N-ethyl-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 43258959
3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911319
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283

Frequently Asked Questions

What is the IUPAC name of 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride?
The IUPAC name of 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride (CID 82917549) is 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride is CCNC(=O)C(C)Oc1ccc(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride?
The InChIKey is QKQNMQYZAGLDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-4-14-12(15)9(3)18-11-6-5-10(7-8(11)2)19(13,16)17/h5-7,9H,4H2,1-3H3,(H,14,15).
What are the key properties of 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride?
4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride has a molecular weight of 305.78 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82917549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).