3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid

C17H16ClNO4S — CID 123109615

IUPAC3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCc1ccc(Cl)cc1NC(=O)CS(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16ClNO4S/c1-11-5-6-14(18)8-15(11)19-16(20)10-24(23)9-12-3-2-4-13(7-12)17(21)22/h2-8H,9-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyOFSQRBJVFOWNQE-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.23
Rot. Bonds6

About 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid

3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123109615) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123109615
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCc1ccc(Cl)cc1NC(=O)CS(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H16ClNO4S/c1-11-5-6-14(18)8-15(11)19-16(20)10-24(23)9-12-3-2-4-13(7-12)17(21)22/h2-8H,9-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyOFSQRBJVFOWNQE-UHFFFAOYSA-N
XLogP3.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106737
3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878
methyl 2-[(2-benzylsulfinylacetyl)amino]-4-chlorobenzoate
CID 22364770
4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106760
3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylbenzoic acid
CID 893334
3-[[2-(4-nitroanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109622
4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123109907
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
3-[[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109700
3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109841
4-[(R)-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinyl]-N,N-dimethylbutanamide
CID 97225450
3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid
CID 60710388

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123109615) is 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is Cc1ccc(Cl)cc1NC(=O)CS(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is OFSQRBJVFOWNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c1-11-5-6-14(18)8-15(11)19-16(20)10-24(23)9-12-3-2-4-13(7-12)17(21)22/h2-8H,9-10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid?
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 365.84 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).