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

C17H17NO4S — CID 123106760

IUPAC4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCc1ccccc1NC(=O)CS(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-12-4-2-3-5-15(12)18-16(19)11-23(22)10-13-6-8-14(9-7-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyDNNPEBLJRQOJTM-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.58
Rot. Bonds6

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

4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123106760) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123106760
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCc1ccccc1NC(=O)CS(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-12-4-2-3-5-15(12)18-16(19)11-23(22)10-13-6-8-14(9-7-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyDNNPEBLJRQOJTM-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

4-[[2-(2-methoxyanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106758
4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106737
4-[[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106818
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109615
N-(2,5-dimethylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]acetamide
CID 110005608
4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123119208
2-[(R)-benzylsulfinyl]-N-(4-methylphenyl)acetamide
CID 95169335
4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
CID 4246214
4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123107006
N-[2-[(S)-benzylsulfinyl]ethyl]-N'-(2-methylphenyl)oxamide
CID 95770934
3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid
CID 66115295
N-(2-methylphenyl)-4-oxo-4-(4-phenylphenyl)butanamide
CID 5003132

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123106760) is 4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is Cc1ccccc1NC(=O)CS(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is DNNPEBLJRQOJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-4-2-3-5-15(12)18-16(19)11-23(22)10-13-6-8-14(9-7-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
4-[[2-(2-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 4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).