4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide

C15H15N3O6S — CID 2169717

IUPAC4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O6S/c1-24-14-7-4-11(8-13(14)18(20)21)15(19)17-9-10-2-5-12(6-3-10)25(16,22)23/h2-8H,9H2,1H3,(H,17,19)(H2,16,22,23)
InChIKeyPXHXIJZYEFYFPN-UHFFFAOYSA-N
MW365.37 g/mol
LogP1.18
Rot. Bonds6

About 4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide

4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide (PubChem CID 2169717) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide
PubChem CID2169717
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O6S/c1-24-14-7-4-11(8-13(14)18(20)21)15(19)17-9-10-2-5-12(6-3-10)25(16,22)23/h2-8H,9H2,1H3,(H,17,19)(H2,16,22,23)
InChIKeyPXHXIJZYEFYFPN-UHFFFAOYSA-N
XLogP1.18
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide (CID 2169717) is 4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide is COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide?
The InChIKey is PXHXIJZYEFYFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-24-14-7-4-11(8-13(14)18(20)21)15(19)17-9-10-2-5-12(6-3-10)25(16,22)23/h2-8H,9H2,1H3,(H,17,19)(H2,16,22,23).
What are the key properties of 4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide?
4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide has a molecular weight of 365.37 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide is sourced from PubChem (CID 2169717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).