methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate

C17H16N2O7S — CID 71099945

IUPACmethyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O7S/c1-18(13-6-4-3-5-7-13)27(24,25)14-9-8-12(15(11-14)19(22)23)10-16(20)17(21)26-2/h3-9,11H,10H2,1-2H3
InChIKeyZCGLVLVFLDCIPY-UHFFFAOYSA-N
MW392.39 g/mol
LogP1.70
Rot. Bonds7

About methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate

methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate (PubChem CID 71099945) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
PubChem CID71099945
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Namemethyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O7S/c1-18(13-6-4-3-5-7-13)27(24,25)14-9-8-12(15(11-14)19(22)23)10-16(20)17(21)26-2/h3-9,11H,10H2,1-2H3
InChIKeyZCGLVLVFLDCIPY-UHFFFAOYSA-N
XLogP1.70
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
CID 162538497
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide
CID 63198674
3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 8512046
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42001667
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577813
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598983
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate
CID 162538495
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4923260
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate?
The IUPAC name of methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate (CID 71099945) is methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate?
The canonical SMILES for methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate is COC(=O)C(=O)Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate?
The InChIKey is ZCGLVLVFLDCIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S/c1-18(13-6-4-3-5-7-13)27(24,25)14-9-8-12(15(11-14)19(22)23)10-16(20)17(21)26-2/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate?
methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate has a molecular weight of 392.39 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate is sourced from PubChem (CID 71099945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).