dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate

C19H18N2O7S — CID 55360007

IUPACdimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H18N2O7S/c1-11(29-14-7-5-13(6-8-14)21(25)26)17(22)20-16-10-12(18(23)27-2)4-9-15(16)19(24)28-3/h4-11H,1-3H3,(H,20,22)
InChIKeyPZIFUWFBUWKYAF-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.29
Rot. Bonds7

About dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate (PubChem CID 55360007) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
PubChem CID55360007
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Namedimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H18N2O7S/c1-11(29-14-7-5-13(6-8-14)21(25)26)17(22)20-16-10-12(18(23)27-2)4-9-15(16)19(24)28-3/h4-11H,1-3H3,(H,20,22)
InChIKeyPZIFUWFBUWKYAF-UHFFFAOYSA-N
XLogP3.29
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 43885209
dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
CID 2957921
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
CID 94012426
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098044
dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108513485
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 28574112
methyl 4-chloro-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 43876416
(2R)-N-(4-fluoro-2-methylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 8571036
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7816512

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate (CID 55360007) is dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate?
The InChIKey is PZIFUWFBUWKYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7S/c1-11(29-14-7-5-13(6-8-14)21(25)26)17(22)20-16-10-12(18(23)27-2)4-9-15(16)19(24)28-3/h4-11H,1-3H3,(H,20,22).
What are the key properties of dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate has a molecular weight of 418.43 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 55360007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).