3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide

C20H15FN2O6S — CID 30996982

IUPAC3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1F
InChIInChI=1S/C20H15FN2O6S/c1-29-19-11-2-13(12-18(19)21)20(24)22-14-3-7-16(8-4-14)30(27,28)17-9-5-15(6-10-17)23(25)26/h2-12H,1H3,(H,22,24)
InChIKeyZWKYCWDAWHAQNW-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.83
Rot. Bonds6

About 3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide

3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide (PubChem CID 30996982) has the molecular formula C20H15FN2O6S and a molecular weight of 430.41 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide
PubChem CID30996982
Molecular FormulaC20H15FN2O6S
Molecular Weight430.41 g/mol
Exact Mass430.06
IUPAC Name3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1F
InChIInChI=1S/C20H15FN2O6S/c1-29-19-11-2-13(12-18(19)21)20(24)22-14-3-7-16(8-4-14)30(27,28)17-9-5-15(6-10-17)23(25)26/h2-12H,1H3,(H,22,24)
InChIKeyZWKYCWDAWHAQNW-UHFFFAOYSA-N
XLogP3.83
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.83
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

4-fluoro-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide
CID 8922506
1-(3-fluoro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823681
N-(4-aminophenyl)-3-fluoro-4-methoxybenzamide
CID 55125214
N-(3-hydroxy-4-methoxyphenyl)-4-nitrobenzamide
CID 7478754
3-fluoro-N-(2-methoxy-5-nitrophenyl)-4-methylbenzamide
CID 46615926
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid
CID 23904598
N-(3,5-dichlorophenyl)-3-fluoro-4-methoxybenzamide
CID 27844181
N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1306926
2-methoxy-N-(4-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 19257937
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide (CID 30996982) is 3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide is COc1ccc(C(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide?
The InChIKey is ZWKYCWDAWHAQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O6S/c1-29-19-11-2-13(12-18(19)21)20(24)22-14-3-7-16(8-4-14)30(27,28)17-9-5-15(6-10-17)23(25)26/h2-12H,1H3,(H,22,24).
What are the key properties of 3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide?
3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide has a molecular weight of 430.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide is sourced from PubChem (CID 30996982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).