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

C18H15F3N2O7S — CID 162538497

IUPACmethyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(S(=O)(=O)N(C)c2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15F3N2O7S/c1-22(13-6-4-12(5-7-13)18(19,20)21)31(28,29)14-8-3-11(15(10-14)23(26)27)9-16(24)17(25)30-2/h3-8,10H,9H2,1-2H3
InChIKeyIPXPKOCGJGJBAW-UHFFFAOYSA-N
MW460.39 g/mol
LogP2.72
Rot. Bonds7

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

methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate (PubChem CID 162538497) has the molecular formula C18H15F3N2O7S and a molecular weight of 460.39 g/mol. Its IUPAC name is methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
PubChem CID162538497
Molecular FormulaC18H15F3N2O7S
Molecular Weight460.39 g/mol
Exact Mass460.06
IUPAC Namemethyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(S(=O)(=O)N(C)c2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15F3N2O7S/c1-22(13-6-4-12(5-7-13)18(19,20)21)31(28,29)14-8-3-11(15(10-14)23(26)27)9-16(24)17(25)30-2/h3-8,10H,9H2,1-2H3
InChIKeyIPXPKOCGJGJBAW-UHFFFAOYSA-N
XLogP2.72
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 52.72
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(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
CID 71099945
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide
CID 63198674
3-chloro-4-methoxy-N-methyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 100513954
methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate
CID 162538495
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1265832
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 34310285

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate?
The IUPAC name of methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate (CID 162538497) is methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate?
The canonical SMILES for methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate is COC(=O)C(=O)Cc1ccc(S(=O)(=O)N(C)c2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate?
The InChIKey is IPXPKOCGJGJBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O7S/c1-22(13-6-4-12(5-7-13)18(19,20)21)31(28,29)14-8-3-11(15(10-14)23(26)27)9-16(24)17(25)30-2/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate?
methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate has a molecular weight of 460.39 g/mol, XLogP of 2.72, 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-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate is sourced from PubChem (CID 162538497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).