3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide

C19H15N3O8S — CID 45270150

IUPAC3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H15N3O8S/c23-16-9-11(10-17(24)18(16)25)19(26)20-12-3-7-15(8-4-12)31(29,30)21-13-1-5-14(6-2-13)22(27)28/h1-10,21,23-25H,(H,20,26)
InChIKeyVYZUGUMDCRPGDQ-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.76
Rot. Bonds6

About 3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide

3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide (PubChem CID 45270150) has the molecular formula C19H15N3O8S and a molecular weight of 445.41 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide
PubChem CID45270150
Molecular FormulaC19H15N3O8S
Molecular Weight445.41 g/mol
Exact Mass445.06
IUPAC Name3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H15N3O8S/c23-16-9-11(10-17(24)18(16)25)19(26)20-12-3-7-15(8-4-12)31(29,30)21-13-1-5-14(6-2-13)22(27)28/h1-10,21,23-25H,(H,20,26)
InChIKeyVYZUGUMDCRPGDQ-UHFFFAOYSA-N
XLogP2.76
TPSA179.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide (CID 45270150) is 3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide?
The InChIKey is VYZUGUMDCRPGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O8S/c23-16-9-11(10-17(24)18(16)25)19(26)20-12-3-7-15(8-4-12)31(29,30)21-13-1-5-14(6-2-13)22(27)28/h1-10,21,23-25H,(H,20,26).
What are the key properties of 3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide?
3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide has a molecular weight of 445.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 45270150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).