methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate

C17H16ClN3O7S — CID 2209943

IUPACmethyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C17H16ClN3O7S/c1-28-17(23)14-8-11(6-7-15(14)18)19-16(22)10-20(29(2,26)27)12-4-3-5-13(9-12)21(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyFYFJMLPJQALAEZ-UHFFFAOYSA-N
MW441.85 g/mol
LogP2.44
Rot. Bonds7

About methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate

methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate (PubChem CID 2209943) has the molecular formula C17H16ClN3O7S and a molecular weight of 441.85 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
PubChem CID2209943
Molecular FormulaC17H16ClN3O7S
Molecular Weight441.85 g/mol
Exact Mass441.04
IUPAC Namemethyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C17H16ClN3O7S/c1-28-17(23)14-8-11(6-7-15(14)18)19-16(22)10-20(29(2,26)27)12-4-3-5-13(9-12)21(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyFYFJMLPJQALAEZ-UHFFFAOYSA-N
XLogP2.44
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 52.44
H-Bond Donors ≤ 51
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

N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126274559
methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 21371778
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126032440
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
N-(4-ethoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1290835
2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1311836
methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 126318297
2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
CID 1309445
2-(2-chloro-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1310728
methyl 2-chloro-5-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 126317794
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide
CID 1263616

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate (CID 2209943) is methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate?
The InChIKey is FYFJMLPJQALAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O7S/c1-28-17(23)14-8-11(6-7-15(14)18)19-16(22)10-20(29(2,26)27)12-4-3-5-13(9-12)21(24)25/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate has a molecular weight of 441.85 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate is sourced from PubChem (CID 2209943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).