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

C19H13F3N2O6S — CID 86573786

IUPAC3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2cc(F)c(F)c(F)c2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H13F3N2O6S/c20-13-7-11(8-14(21)17(13)22)24-31(29,30)12-3-1-10(2-4-12)23-19(28)9-5-15(25)18(27)16(26)6-9/h1-8,24-27H,(H,23,28)
InChIKeyIQIVBVMWUHUJMD-UHFFFAOYSA-N
MW454.38 g/mol
LogP3.27
Rot. Bonds5

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

3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide (PubChem CID 86573786) has the molecular formula C19H13F3N2O6S and a molecular weight of 454.38 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide
PubChem CID86573786
Molecular FormulaC19H13F3N2O6S
Molecular Weight454.38 g/mol
Exact Mass454.04
IUPAC Name3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2cc(F)c(F)c(F)c2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H13F3N2O6S/c20-13-7-11(8-14(21)17(13)22)24-31(29,30)12-3-1-10(2-4-12)23-19(28)9-5-15(25)18(27)16(26)6-9/h1-8,24-27H,(H,23,28)
InChIKeyIQIVBVMWUHUJMD-UHFFFAOYSA-N
XLogP3.27
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-Trihydroxy-N-Phenylbenzamide
CID 80427
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 44517716
N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 44517717
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45271848
N-[4-[(3-chloro-2-fluoro-phenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 86573545
N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45267567
N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45269308
3,4,5-trihydroxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 45271856
3,4,5-trihydroxy-N-[2-[(3,4,5-trihydroxybenzoyl)amino]phenyl]benzamide
CID 9887873
N-[4-(3,4,5-triihydroxy-benzoylamino)-phenyl]-3,4,5-trihydroxy-benzamide
CID 9909579
N-(benzenesulfonyl-phenyl)-2,3,4-trihydroxy-5-benzyl-benzamide
CID 16090305
N-[3-(3,4,5-triihydroxy-benzoylamino)-phenyl]-3,4,5-trihydroxy-benzamide
CID 44290621

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide (CID 86573786) is 3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)Nc2cc(F)c(F)c(F)c2)cc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide?
The InChIKey is IQIVBVMWUHUJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O6S/c20-13-7-11(8-14(21)17(13)22)24-31(29,30)12-3-1-10(2-4-12)23-19(28)9-5-15(25)18(27)16(26)6-9/h1-8,24-27H,(H,23,28).
What are the key properties of 3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide?
3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide has a molecular weight of 454.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 86573786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).