3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid

C17H17NO4S — CID 123098878

IUPAC3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCc1ccc(NC(=O)CS(=O)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H17NO4S/c1-12-5-7-15(8-6-12)18-16(19)11-23(22)10-13-3-2-4-14(9-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyUMPMIKAZMIEZKA-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.58
Rot. Bonds6

About 3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid

3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123098878) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123098878
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCc1ccc(NC(=O)CS(=O)Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H17NO4S/c1-12-5-7-15(8-6-12)18-16(19)11-23(22)10-13-3-2-4-14(9-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyUMPMIKAZMIEZKA-UHFFFAOYSA-N
XLogP2.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(R)-benzylsulfinyl]-N-(4-methylphenyl)acetamide
CID 95169335
4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123109907
3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109622
2-[(R)-(3-fluorophenyl)methylsulfinyl]-N-(4-methylphenyl)acetamide
CID 95169391
3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109700
3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109841
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109615
2-[(R)-benzylsulfinyl]-N-(4-chlorophenyl)acetamide
CID 95169344
N-(3-cyanophenyl)-2-[(3-methylphenyl)methylsulfinyl]acetamide
CID 86927196
3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109670
2-[(S)-2-hydroxyethylsulfinyl]-N-(4-methylphenyl)acetamide
CID 97340010
4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123119208

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123098878) is 3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is Cc1ccc(NC(=O)CS(=O)Cc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is UMPMIKAZMIEZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-5-7-15(8-6-12)18-16(19)11-23(22)10-13-3-2-4-14(9-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123098878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).