methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate

C21H17N3O5S — CID 156698617

IUPACmethyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Sc3ccccc3N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H17N3O5S/c1-29-21(26)14-5-4-6-15(11-14)23-20(25)13-9-10-19(17(12-13)24(27)28)30-18-8-3-2-7-16(18)22/h2-12H,22H2,1H3,(H,23,25)
InChIKeyNRMZKEMZTVVQDY-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.37
Rot. Bonds6

About methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate

methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate (PubChem CID 156698617) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate
PubChem CID156698617
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Namemethyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Sc3ccccc3N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H17N3O5S/c1-29-21(26)14-5-4-6-15(11-14)23-20(25)13-9-10-19(17(12-13)24(27)28)30-18-8-3-2-7-16(18)22/h2-12H,22H2,1H3,(H,23,25)
InChIKeyNRMZKEMZTVVQDY-UHFFFAOYSA-N
XLogP4.37
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7770467
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
CID 2671105
N-(3-amino-4-nitrophenyl)benzamide
CID 3685591
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 26177953
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
methyl 3-[(2-methylsulfanylbenzoyl)amino]benzoate
CID 2676410
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7891032
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate (CID 156698617) is methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(Sc3ccccc3N)c([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate?
The InChIKey is NRMZKEMZTVVQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-29-21(26)14-5-4-6-15(11-14)23-20(25)13-9-10-19(17(12-13)24(27)28)30-18-8-3-2-7-16(18)22/h2-12H,22H2,1H3,(H,23,25).
What are the key properties of methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate?
methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate has a molecular weight of 423.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-aminophenyl)sulfanyl-3-nitrobenzoyl]amino]benzoate is sourced from PubChem (CID 156698617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).