N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide

C20H17FN2O6S — CID 45269308

IUPACN-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H17FN2O6S/c21-14-3-1-12(2-4-14)11-22-30(28,29)16-7-5-15(6-8-16)23-20(27)13-9-17(24)19(26)18(25)10-13/h1-10,22,24-26H,11H2,(H,23,27)
InChIKeyYCTVAXHLBWQLLM-UHFFFAOYSA-N
MW432.43 g/mol
LogP2.67
Rot. Bonds6

About N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide

N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide (PubChem CID 45269308) has the molecular formula C20H17FN2O6S and a molecular weight of 432.43 g/mol. Its IUPAC name is N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
PubChem CID45269308
Molecular FormulaC20H17FN2O6S
Molecular Weight432.43 g/mol
Exact Mass432.08
IUPAC NameN-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H17FN2O6S/c21-14-3-1-12(2-4-14)11-22-30(28,29)16-7-5-15(6-8-16)23-20(27)13-9-17(24)19(26)18(25)10-13/h1-10,22,24-26H,11H2,(H,23,27)
InChIKeyYCTVAXHLBWQLLM-UHFFFAOYSA-N
XLogP2.67
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.67
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-[(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
3,4,5-trihydroxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 45271856
3,4,5-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]benzamide
CID 168290180
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
1-(4-aminophenyl)sulfonyl-N-phenyl-4-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
CID 168278191

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide (CID 45269308) is N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide is O=C(Nc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The InChIKey is YCTVAXHLBWQLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O6S/c21-14-3-1-12(2-4-14)11-22-30(28,29)16-7-5-15(6-8-16)23-20(27)13-9-17(24)19(26)18(25)10-13/h1-10,22,24-26H,11H2,(H,23,27).
What are the key properties of N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide has a molecular weight of 432.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 45269308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).