2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid

C11H12ClNO4S — CID 54883256

IUPAC2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCC(C(=O)O)S(=O)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H12ClNO4S/c1-7(11(15)16)18(17)6-10(14)13-9-5-3-2-4-8(9)12/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyMHUKUKWDDDZATP-UHFFFAOYSA-N
MW289.74 g/mol
LogP1.50
Rot. Bonds5

About 2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid

2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid (PubChem CID 54883256) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid
PubChem CID54883256
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCC(C(=O)O)S(=O)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H12ClNO4S/c1-7(11(15)16)18(17)6-10(14)13-9-5-3-2-4-8(9)12/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyMHUKUKWDDDZATP-UHFFFAOYSA-N
XLogP1.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminopropan-2-ylsulfinyl)-N-(2-chlorophenyl)acetamide
CID 81186906
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
5-(2-chloroanilino)-2-ethyl-3-methyl-5-oxopentanoic acid
CID 3152083
2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354169
N-(2-chlorophenyl)-2-[(S)-(3-chlorophenyl)sulfinyl]acetamide
CID 40520627
3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
CID 64916684
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
N-(2-chlorophenyl)hexanamide
CID 4644560
N-(2-chlorophenyl)-2-sulfanylacetamide
CID 679489
3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62674288
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid
CID 126467976

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid?
The IUPAC name of 2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid (CID 54883256) is 2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid.
What is the SMILES notation for 2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid?
The canonical SMILES for 2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid is CC(C(=O)O)S(=O)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid?
The InChIKey is MHUKUKWDDDZATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-7(11(15)16)18(17)6-10(14)13-9-5-3-2-4-8(9)12/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid?
2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid has a molecular weight of 289.74 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid is sourced from PubChem (CID 54883256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).