methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate

C22H19N3O7S — CID 22303709

IUPACmethyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CNc1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O7S/c1-32-22(27)15-8-2-3-9-16(15)24-21(26)14-23-17-10-4-6-12-19(17)33(30,31)20-13-7-5-11-18(20)25(28)29/h2-13,23H,14H2,1H3,(H,24,26)
InChIKeyFHDIAJDBVZFTFD-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.26
Rot. Bonds8

About methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate

methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate (PubChem CID 22303709) has the molecular formula C22H19N3O7S and a molecular weight of 469.48 g/mol. Its IUPAC name is methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate
PubChem CID22303709
Molecular FormulaC22H19N3O7S
Molecular Weight469.48 g/mol
Exact Mass469.09
IUPAC Namemethyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CNc1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O7S/c1-32-22(27)15-8-2-3-9-16(15)24-21(26)14-23-17-10-4-6-12-19(17)33(30,31)20-13-7-5-11-18(20)25(28)29/h2-13,23H,14H2,1H3,(H,24,26)
InChIKeyFHDIAJDBVZFTFD-UHFFFAOYSA-N
XLogP3.26
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-nitrophenyl)sulfonylanilino]-N-pyridin-3-ylacetamide
CID 22303708
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 55536084
methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate
CID 18363996
methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
CID 135329160
methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]benzoate
CID 37472062
methyl 2-[[2-(1-methyl-4-nitropyrazol-5-yl)acetyl]amino]benzoate
CID 589555
methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 52700388
methyl 2-[[2-(5-chloro-2-methyl-3-methylsulfonylanilino)acetyl]amino]benzoate
CID 22304180
methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471980
methyl 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37472105

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate (CID 22303709) is methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CNc1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate?
The InChIKey is FHDIAJDBVZFTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7S/c1-32-22(27)15-8-2-3-9-16(15)24-21(26)14-23-17-10-4-6-12-19(17)33(30,31)20-13-7-5-11-18(20)25(28)29/h2-13,23H,14H2,1H3,(H,24,26).
What are the key properties of methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate?
methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate has a molecular weight of 469.48 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate is sourced from PubChem (CID 22303709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).