N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide

C19H14ClFN2O6S — CID 86573545

IUPACN-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2F)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H14ClFN2O6S/c20-13-2-1-3-14(17(13)21)23-30(28,29)12-6-4-11(5-7-12)22-19(27)10-8-15(24)18(26)16(25)9-10/h1-9,23-26H,(H,22,27)
InChIKeyOMNOQHLTBNTQRO-UHFFFAOYSA-N
MW452.85 g/mol
LogP3.65
Rot. Bonds5

About N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide

N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide (PubChem CID 86573545) has the molecular formula C19H14ClFN2O6S and a molecular weight of 452.85 g/mol. Its IUPAC name is N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
PubChem CID86573545
Molecular FormulaC19H14ClFN2O6S
Molecular Weight452.85 g/mol
Exact Mass452.02
IUPAC NameN-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2F)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H14ClFN2O6S/c20-13-2-1-3-14(17(13)21)23-30(28,29)12-6-4-11(5-7-12)22-19(27)10-8-15(24)18(26)16(25)9-10/h1-9,23-26H,(H,22,27)
InChIKeyOMNOQHLTBNTQRO-UHFFFAOYSA-N
XLogP3.65
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 53.65
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

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-[(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-[4-(o-tolylsulfamoyl)phenyl]benzamide
CID 45267578
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45268473
N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45269322
3,4,5-trihydroxy-N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]benzamide
CID 45270150
3,4,5-trihydroxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 45270984
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45270995

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide (CID 86573545) is N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide is O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2F)cc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The InChIKey is OMNOQHLTBNTQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O6S/c20-13-2-1-3-14(17(13)21)23-30(28,29)12-6-4-11(5-7-12)22-19(27)10-8-15(24)18(26)16(25)9-10/h1-9,23-26H,(H,22,27).
What are the key properties of N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide has a molecular weight of 452.85 g/mol, XLogP of 3.65, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 86573545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).