methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate

C11H13FN2O6S — CID 107334388

IUPACmethyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O6S/c1-20-11(15)3-2-4-21(18,19)13-9-5-8(12)6-10(7-9)14(16)17/h5-7,13H,2-4H2,1H3
InChIKeyQDMHOMLBVBTVNR-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.43
Rot. Bonds7

About methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate

methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate (PubChem CID 107334388) has the molecular formula C11H13FN2O6S and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate
PubChem CID107334388
Molecular FormulaC11H13FN2O6S
Molecular Weight320.30 g/mol
Exact Mass320.05
IUPAC Namemethyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O6S/c1-20-11(15)3-2-4-21(18,19)13-9-5-8(12)6-10(7-9)14(16)17/h5-7,13H,2-4H2,1H3
InChIKeyQDMHOMLBVBTVNR-UHFFFAOYSA-N
XLogP1.43
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide
CID 114175329
methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460482
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
CID 61460357
methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate
CID 61460557
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
N-(3-fluoro-5-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 107335345
methyl 4-[(4-propan-2-ylphenyl)sulfamoyl]butanoate
CID 61460718
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357
methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate
CID 61460150

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate (CID 107334388) is methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate?
The InChIKey is QDMHOMLBVBTVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6S/c1-20-11(15)3-2-4-21(18,19)13-9-5-8(12)6-10(7-9)14(16)17/h5-7,13H,2-4H2,1H3.
What are the key properties of methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate?
methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate has a molecular weight of 320.30 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-fluoro-5-nitrophenyl)sulfamoyl]butanoate is sourced from PubChem (CID 107334388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).