2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid

C12H15NO4S — CID 54883354

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCc1ccc(NC(=O)CS(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-8-3-5-10(6-4-8)13-11(14)7-18(17)9(2)12(15)16/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHYTPWEXGSQYISH-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.16
Rot. Bonds5

About 2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid

2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid (PubChem CID 54883354) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid
PubChem CID54883354
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCc1ccc(NC(=O)CS(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-8-3-5-10(6-4-8)13-11(14)7-18(17)9(2)12(15)16/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHYTPWEXGSQYISH-UHFFFAOYSA-N
XLogP1.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(S)-2-hydroxyethylsulfinyl]-N-(4-methylphenyl)acetamide
CID 97340010
2-[(R)-benzylsulfinyl]-N-(4-methylphenyl)acetamide
CID 95169335
2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid
CID 82043438
2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 54883256
lead(2+);bis(2-(4-methylanilino)-2-oxoethanethiolate)
CID 6095733
N,3-bis(4-methylphenyl)butanamide
CID 2750905
(3R)-N,3-bis(4-methylphenyl)butanamide
CID 7054484
(2S)-2-(dimethylamino)-4-(4-methylanilino)-4-oxobutanoic acid
CID 748967
2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid
CID 45126619
N-(4-methylphenyl)-2-(trimethylsilylmethylsulfinothioyl)acetamide
CID 54179584
3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid (CID 54883354) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid is Cc1ccc(NC(=O)CS(=O)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid?
The InChIKey is HYTPWEXGSQYISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8-3-5-10(6-4-8)13-11(14)7-18(17)9(2)12(15)16/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid?
2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid is sourced from PubChem (CID 54883354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).