methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate

C18H17FN2O7S — CID 102572037

IUPACmethyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate
SMILESCOC(=O)C(C(NC(C)=O)c1ccc(F)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17FN2O7S/c1-11(22)20-16(12-3-5-13(19)6-4-12)17(18(23)28-2)29(26,27)15-9-7-14(8-10-15)21(24)25/h3-10,16-17H,1-2H3,(H,20,22)
InChIKeyLIODQIJQOYQBMZ-UHFFFAOYSA-N
MW424.41 g/mol
LogP1.93
Rot. Bonds7

About methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate

methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate (PubChem CID 102572037) has the molecular formula C18H17FN2O7S and a molecular weight of 424.41 g/mol. Its IUPAC name is methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate
PubChem CID102572037
Molecular FormulaC18H17FN2O7S
Molecular Weight424.41 g/mol
Exact Mass424.07
IUPAC Namemethyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate
SMILESCOC(=O)C(C(NC(C)=O)c1ccc(F)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17FN2O7S/c1-11(22)20-16(12-3-5-13(19)6-4-12)17(18(23)28-2)29(26,27)15-9-7-14(8-10-15)21(24)25/h3-10,16-17H,1-2H3,(H,20,22)
InChIKeyLIODQIJQOYQBMZ-UHFFFAOYSA-N
XLogP1.93
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.93
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

Diethyl 3,5-bis(4-nitrophenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
CID 127040756
2-Ethyl 6-methyl 3,5-bis(4-(hydroxy(oxido)amino)phenyl)-2,6-thiomorpholinedicarboxylate 1,1-dioxide
CID 373601
2-(2-Fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 19700388
5-(2-fluorophenyl)-N-(2-methylpropyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 19700397
Tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 139757851
ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate
CID 160594943
ethyl (2S,9S)-4,4-difluoro-9-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-8-oxo-10,10-diphenyldecanoate
CID 161721755
2-[(R)-(4-nitrophenyl)sulfinyl]-N-[(1S)-1-phenylethyl]acetamide
CID 11850993
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonyl-5-phenylpentanoate
CID 44220635
methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 135064942
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)sulfonylnonanoate
CID 135065290
methyl (3S)-5-methyl-2-(4-nitrophenyl)sulfonyl-3-(phenylmethoxycarbonylamino)hexanoate
CID 135065453

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate?
The IUPAC name of methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate (CID 102572037) is methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate is COC(=O)C(C(NC(C)=O)c1ccc(F)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate?
The InChIKey is LIODQIJQOYQBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O7S/c1-11(22)20-16(12-3-5-13(19)6-4-12)17(18(23)28-2)29(26,27)15-9-7-14(8-10-15)21(24)25/h3-10,16-17H,1-2H3,(H,20,22).
What are the key properties of methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate?
methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate has a molecular weight of 424.41 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfonylpropanoate is sourced from PubChem (CID 102572037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).