methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate

C23H19N3O6S — CID 23096039

IUPACmethyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H19N3O6S/c1-32-23(29)19-4-2-3-5-20(19)25-21(27)14-33-18-12-8-16(9-13-18)24-22(28)15-6-10-17(11-7-15)26(30)31/h2-13H,14H2,1H3,(H,24,28)(H,25,27)
InChIKeyIRCBJEZQNBLCRJ-UHFFFAOYSA-N
MW465.49 g/mol
LogP4.36
Rot. Bonds8

About methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 23096039) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
PubChem CID23096039
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Namemethyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H19N3O6S/c1-32-23(29)19-4-2-3-5-20(19)25-21(27)14-33-18-12-8-16(9-13-18)24-22(28)15-6-10-17(11-7-15)26(30)31/h2-13H,14H2,1H3,(H,24,28)(H,25,27)
InChIKeyIRCBJEZQNBLCRJ-UHFFFAOYSA-N
XLogP4.36
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23097910
N-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23094873
N-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22780289
N-[2-(methoxymethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 47047335
2-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzamide
CID 22777221
2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22780298
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21169046
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate (CID 23096039) is methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is IRCBJEZQNBLCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-32-23(29)19-4-2-3-5-20(19)25-21(27)14-33-18-12-8-16(9-13-18)24-22(28)15-6-10-17(11-7-15)26(30)31/h2-13H,14H2,1H3,(H,24,28)(H,25,27).
What are the key properties of methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 465.49 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 23096039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).