4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid

C17H14N2O4S — CID 123119208

IUPAC4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid
SMILESN#Cc1ccc(CS(=O)CC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H14N2O4S/c18-9-12-1-3-13(4-2-12)10-24(23)11-16(20)19-15-7-5-14(6-8-15)17(21)22/h1-8H,10-11H2,(H,19,20)(H,21,22)
InChIKeyZBJOAMKESJNSLC-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.14
Rot. Bonds6

About 4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid

4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid (PubChem CID 123119208) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid
PubChem CID123119208
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid
SMILESN#Cc1ccc(CS(=O)CC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H14N2O4S/c18-9-12-1-3-13(4-2-12)10-24(23)11-16(20)19-15-7-5-14(6-8-15)17(21)22/h1-8H,10-11H2,(H,19,20)(H,21,22)
InChIKeyZBJOAMKESJNSLC-UHFFFAOYSA-N
XLogP2.14
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyanophenyl)methylsulfinyl]acetic acid
CID 60982325
4-[(4-cyanobenzenecarbothioyl)amino]benzoic acid
CID 176658169
4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123107006
4-[[2-[(3-methoxycarbonylphenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123109907
2-butylsulfinyl-N-(4-cyanophenyl)acetamide
CID 64692326
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106760
2-[(R)-benzylsulfinyl]-N-(4-chlorophenyl)acetamide
CID 95169344
2-[(R)-benzylsulfinyl]-N-(4-methylphenyl)acetamide
CID 95169335
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
N-(4-fluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]acetamide
CID 110005569
2-(4-cyanophenyl)-N-phenylacetamide
CID 12672919

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid (CID 123119208) is 4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid is N#Cc1ccc(CS(=O)CC(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid?
The InChIKey is ZBJOAMKESJNSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c18-9-12-1-3-13(4-2-12)10-24(23)11-16(20)19-15-7-5-14(6-8-15)17(21)22/h1-8H,10-11H2,(H,19,20)(H,21,22).
What are the key properties of 4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid?
4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 123119208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).