N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide

C19H14F2N2O6S — CID 45269322

IUPACN-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H14F2N2O6S/c20-14-6-3-12(9-15(14)21)23-30(28,29)13-4-1-11(2-5-13)22-19(27)10-7-16(24)18(26)17(25)8-10/h1-9,23-26H,(H,22,27)
InChIKeyFTOBXSMPDATVNH-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.13
Rot. Bonds5

About N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide

N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide (PubChem CID 45269322) has the molecular formula C19H14F2N2O6S and a molecular weight of 436.39 g/mol. Its IUPAC name is N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
PubChem CID45269322
Molecular FormulaC19H14F2N2O6S
Molecular Weight436.39 g/mol
Exact Mass436.05
IUPAC NameN-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H14F2N2O6S/c20-14-6-3-12(9-15(14)21)23-30(28,29)13-4-1-11(2-5-13)22-19(27)10-7-16(24)18(26)17(25)8-10/h1-9,23-26H,(H,22,27)
InChIKeyFTOBXSMPDATVNH-UHFFFAOYSA-N
XLogP3.13
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.13
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'}

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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 N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide (CID 45269322) is N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide is O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The InChIKey is FTOBXSMPDATVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O6S/c20-14-6-3-12(9-15(14)21)23-30(28,29)13-4-1-11(2-5-13)22-19(27)10-7-16(24)18(26)17(25)8-10/h1-9,23-26H,(H,22,27).
What are the key properties of N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide has a molecular weight of 436.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 45269322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).