3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride

C13H18ClNO4S — CID 82917077

IUPAC3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OC(C)C(=O)NC(C)C
InChIInChI=1S/C13H18ClNO4S/c1-8(2)15-13(16)10(4)19-12-6-5-11(7-9(12)3)20(14,17)18/h5-8,10H,1-4H3,(H,15,16)
InChIKeyDPLTWBSOSXYYQZ-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.21
Rot. Bonds5

About 3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride

3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride (PubChem CID 82917077) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride
PubChem CID82917077
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OC(C)C(=O)NC(C)C
InChIInChI=1S/C13H18ClNO4S/c1-8(2)15-13(16)10(4)19-12-6-5-11(7-9(12)3)20(14,17)18/h5-8,10H,1-4H3,(H,15,16)
InChIKeyDPLTWBSOSXYYQZ-UHFFFAOYSA-N
XLogP2.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methyl-4-sulfamoylphenoxy)-N-propan-2-ylpropanamide
CID 82921728
4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
CID 82917549
4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82915898
2-(2,4-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 133165674
(2S)-2-(2,4-dimethylphenoxy)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100569830
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]propanoate
CID 47494461
(2R)-2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropanamide
CID 40773106
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 1294665
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 10516151
3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82917075
(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dimethylphenoxy)propanamide
CID 9173478
2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-propan-2-ylpropanamide
CID 63367220

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride (CID 82917077) is 3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1OC(C)C(=O)NC(C)C.
What is the InChIKey of 3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride?
The InChIKey is DPLTWBSOSXYYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-8(2)15-13(16)10(4)19-12-6-5-11(7-9(12)3)20(14,17)18/h5-8,10H,1-4H3,(H,15,16).
What are the key properties of 3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride?
3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzenesulfonyl chloride is sourced from PubChem (CID 82917077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).