2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid

C15H12N2O5S — CID 2564867

IUPAC2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O5S/c18-14(19)9-16-15(20)10-6-7-13(12(8-10)17(21)22)23-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,20)(H,18,19)
InChIKeyGINPJYJLUUIRML-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.56
Rot. Bonds6

About 2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid

2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid (PubChem CID 2564867) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid
PubChem CID2564867
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O5S/c18-14(19)9-16-15(20)10-6-7-13(12(8-10)17(21)22)23-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,20)(H,18,19)
InChIKeyGINPJYJLUUIRML-UHFFFAOYSA-N
XLogP2.56
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(Methylsulfanyl)-2-[(3-nitrophenyl)formamido]butanoic acid
CID 3768054
Glycine, N-(3-nitrobenzoyl)-
CID 94858
N,N-dimethyl-4-[(4-methylphenyl)sulfanyl]-3-nitrobenzenecarboxamide
CID 1475007
Benzamide, N-methyl-2-[(4-methyl-2-nitrophenyl)thio]-
CID 10946580
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475016
N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
CID 2450723
N-allyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 2767724
N-Methyl-2-[(2-nitrophenyl)sulfanyl]benzamide
CID 2801930
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
CID 4246092
N-butyl-4-{[2-(diethylamino)-2-oxoethyl]thio}-3-nitrobenzamide
CID 4246093
Ethyl [(4-{[(2-morpholin-4-ylethyl)amino]carbonyl}-2-nitrophenyl)thio]acetate
CID 23857579
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24817909

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid (CID 2564867) is 2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid is O=C(O)CNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid?
The InChIKey is GINPJYJLUUIRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c18-14(19)9-16-15(20)10-6-7-13(12(8-10)17(21)22)23-11-4-2-1-3-5-11/h1-8H,9H2,(H,16,20)(H,18,19).
What are the key properties of 2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid?
2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid has a molecular weight of 332.34 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-4-phenylsulfanylbenzoyl)amino]acetic acid is sourced from PubChem (CID 2564867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).