propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate

C12H16ClNO4S — CID 50890248

IUPACpropan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H16ClNO4S/c1-9(2)18-12(15)8-14(19(3,16)17)11-6-4-5-10(13)7-11/h4-7,9H,8H2,1-3H3
InChIKeyQMSHASWWKAJAFX-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.06
Rot. Bonds5

About propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate

propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate (PubChem CID 50890248) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate
PubChem CID50890248
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Namepropan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate
SMILESCC(C)OC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C12H16ClNO4S/c1-9(2)18-12(15)8-14(19(3,16)17)11-6-4-5-10(13)7-11/h4-7,9H,8H2,1-3H3
InChIKeyQMSHASWWKAJAFX-UHFFFAOYSA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890197
2-(3-chloro-N-methylsulfonylanilino)-N,N-dimethylacetamide
CID 846764
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3-chloro-N-methylsulfonylanilino)acetate
CID 40875846
propan-2-yl 3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 46637742
propan-2-yl 2-(N-(4-chlorophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891301
2-(3-chloro-N-methylsulfonylanilino)-N-ethylacetamide
CID 3139153
2-(3-chloro-N-methylsulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 1082246
2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 32758659
2-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-2-phenylpropyl]acetamide
CID 32755968
2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43895448
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide
CID 98123181
propan-2-yl 2-(4-chloro-N-(2,5-dichlorophenyl)sulfonylanilino)acetate
CID 50890211

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate?
The IUPAC name of propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate (CID 50890248) is propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate is CC(C)OC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate?
The InChIKey is QMSHASWWKAJAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-9(2)18-12(15)8-14(19(3,16)17)11-6-4-5-10(13)7-11/h4-7,9H,8H2,1-3H3.
What are the key properties of propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate?
propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate has a molecular weight of 305.78 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-chloro-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 50890248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).