3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid

C12H14ClNO5S — CID 66114783

IUPAC3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO5S/c1-8(5-12(16)17)20(18,19)7-11(15)14-10-4-2-3-9(13)6-10/h2-4,6,8H,5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeySEJYJBIQLZPWEL-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.56
Rot. Bonds6

About 3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid

3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid (PubChem CID 66114783) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is 3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid
PubChem CID66114783
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO5S/c1-8(5-12(16)17)20(18,19)7-11(15)14-10-4-2-3-9(13)6-10/h2-4,6,8H,5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeySEJYJBIQLZPWEL-UHFFFAOYSA-N
XLogP1.56
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid
CID 122038165
4-(3-chloroanilino)-4-oxo-3-propan-2-yloxybutanoic acid
CID 70509245
5-amino-N-(3-chlorophenyl)hexanamide
CID 82849187
2-[2-(3-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
CID 105354601
2-[2-(3-chloroanilino)-2-oxoethyl]pentanoic acid
CID 112517515
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
2-(2-aminopropylsulfinyl)-N-(3-chlorophenyl)acetamide
CID 81188971
(3R)-N-(3-chlorophenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783706
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
4-(3-chloroanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 3379410

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid?
The IUPAC name of 3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid (CID 66114783) is 3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid.
What is the SMILES notation for 3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid?
The canonical SMILES for 3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid is CC(CC(=O)O)S(=O)(=O)CC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid?
The InChIKey is SEJYJBIQLZPWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-8(5-12(16)17)20(18,19)7-11(15)14-10-4-2-3-9(13)6-10/h2-4,6,8H,5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid?
3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid has a molecular weight of 319.77 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloroanilino)-2-oxoethyl]sulfonylbutanoic acid is sourced from PubChem (CID 66114783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).