2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate

C16H13N2O5S- — CID 7514061

IUPAC2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C16H14N2O5S/c19-15(17-14-4-2-1-3-13(14)16(20)21)10-24-9-11-5-7-12(8-6-11)18(22)23/h1-8H,9-10H2,(H,17,19)(H,20,21)/p-1
InChIKeyZPZUMLRLOBUPQV-UHFFFAOYSA-M
MW345.36 g/mol
LogP1.83
Rot. Bonds7

About 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate

2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate (PubChem CID 7514061) has the molecular formula C16H13N2O5S- and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Name2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate
PubChem CID7514061
Molecular FormulaC16H13N2O5S-
Molecular Weight345.36 g/mol
Exact Mass345.06
IUPAC Name2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESO=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C16H14N2O5S/c19-15(17-14-4-2-1-3-13(14)16(20)21)10-24-9-11-5-7-12(8-6-11)18(22)23/h1-8H,9-10H2,(H,17,19)(H,20,21)/p-1
InChIKeyZPZUMLRLOBUPQV-UHFFFAOYSA-M
XLogP1.83
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 1312543
N-cyclohexyl-2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 2928177
N-(2-hydroxy-4-methylphenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 9349754
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 84554828
N-(2-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 8580172
2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate
CID 6980992
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 875754
2-[(2-benzylsulfanylacetyl)amino]-N,N-diethylbenzamide
CID 2985073
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 27994605
N-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 3656947

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate (CID 7514061) is 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate is O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate?
The InChIKey is ZPZUMLRLOBUPQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N2O5S/c19-15(17-14-4-2-1-3-13(14)16(20)21)10-24-9-11-5-7-12(8-6-11)18(22)23/h1-8H,9-10H2,(H,17,19)(H,20,21)/p-1.
What are the key properties of 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate?
2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate has a molecular weight of 345.36 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7514061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).