methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate

C17H16ClN3O7S — CID 21371778

IUPACmethyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C17H16ClN3O7S/c1-28-17(23)11-6-7-14(18)15(8-11)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)
InChIKeyUMMVRZBGOHRRTK-UHFFFAOYSA-N
MW441.85 g/mol
LogP2.44
Rot. Bonds7

About methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate (PubChem CID 21371778) has the molecular formula C17H16ClN3O7S and a molecular weight of 441.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
PubChem CID21371778
Molecular FormulaC17H16ClN3O7S
Molecular Weight441.85 g/mol
Exact Mass441.04
IUPAC Namemethyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C17H16ClN3O7S/c1-28-17(23)11-6-7-14(18)15(8-11)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)
InChIKeyUMMVRZBGOHRRTK-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

methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 2209943
N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126274559
methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2228942
methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2209535
methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate
CID 2227163
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126032440
ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate
CID 30305481
methyl 3-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 2231397
dimethyl 2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126414254
N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 92671719

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate (CID 21371778) is methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate?
The InChIKey is UMMVRZBGOHRRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O7S/c1-28-17(23)11-6-7-14(18)15(8-11)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 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate?
methyl 4-chloro-3-[[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 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate is sourced from PubChem (CID 21371778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).