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

C17H14N2O3S — CID 84554828

IUPAC2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
SMILESN#Cc1ccc(CSCC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H14N2O3S/c18-9-12-5-7-13(8-6-12)10-23-11-16(20)19-15-4-2-1-3-14(15)17(21)22/h1-8H,10-11H2,(H,19,20)(H,21,22)
InChIKeyKHUJBZARCVYEBR-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.13
Rot. Bonds6

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

2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid (PubChem CID 84554828) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
PubChem CID84554828
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
SMILESN#Cc1ccc(CSCC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H14N2O3S/c18-9-12-5-7-13(8-6-12)10-23-11-16(20)19-15-4-2-1-3-14(15)17(21)22/h1-8H,10-11H2,(H,19,20)(H,21,22)
InChIKeyKHUJBZARCVYEBR-UHFFFAOYSA-N
XLogP3.13
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid
CID 155669391
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 51168797
2-[(4-cyanophenyl)methylsulfanyl]-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 55766106
2-[(2-benzylsulfanylacetyl)amino]-N,N-diethylbenzamide
CID 2985073
N-(2-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 8580172
2-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16792146
2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 7514061
2-[(4-cyanophenyl)methylsulfanyl]-N-(3-phenyl-1,2-thiazol-5-yl)acetamide
CID 86974990
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 875754
2-benzylsulfanyl-N-(2-iodophenyl)acetamide
CID 4779995
3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540597
N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 55760326

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid (CID 84554828) is 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid is N#Cc1ccc(CSCC(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The InChIKey is KHUJBZARCVYEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c18-9-12-5-7-13(8-6-12)10-23-11-16(20)19-15-4-2-1-3-14(15)17(21)22/h1-8H,10-11H2,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid has a molecular weight of 326.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 84554828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).