N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide

C20H16FNO2S — CID 168913853

IUPACN-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2O)cc1
InChIInChI=1S/C20H16FNO2S/c1-25-17-9-4-14(5-10-17)20(24)22-18-12-15(6-11-19(18)23)13-2-7-16(21)8-3-13/h2-12,23H,1H3,(H,22,24)
InChIKeyLWDKMTMFROZYAJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.17
Rot. Bonds4

About N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide

N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide (PubChem CID 168913853) has the molecular formula C20H16FNO2S and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide
PubChem CID168913853
Molecular FormulaC20H16FNO2S
Molecular Weight353.42 g/mol
Exact Mass353.09
IUPAC NameN-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2O)cc1
InChIInChI=1S/C20H16FNO2S/c1-25-17-9-4-14(5-10-17)20(24)22-18-12-15(6-11-19(18)23)13-2-7-16(21)8-3-13/h2-12,23H,1H3,(H,22,24)
InChIKeyLWDKMTMFROZYAJ-UHFFFAOYSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913883
N-[2-methyl-4-[3-methyl-4-[(4-methylsulfanylbenzoyl)amino]phenyl]phenyl]-4-methylsulfanylbenzamide
CID 43980967
N-(4-fluoro-2-iodophenyl)-4-methylsulfanylbenzamide
CID 79766642
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-ethylsulfanylbenzamide
CID 168913873
N-(2-amino-5-pyridin-4-ylphenyl)-4-methylsulfanylbenzamide
CID 168913976
tert-butyl N-[2-[(4-methylsulfanylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184561
3-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 45030519
N-[2-amino-5-(4-fluorophenyl)phenyl]-6-methylsulfanylpyridine-3-carboxamide
CID 168913880
2-hydroxy-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43353119
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide
CID 168913889
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide
CID 167993671
2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid
CID 62536865

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide (CID 168913853) is N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2O)cc1.
What is the InChIKey of N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide?
The InChIKey is LWDKMTMFROZYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO2S/c1-25-17-9-4-14(5-10-17)20(24)22-18-12-15(6-11-19(18)23)13-2-7-16(21)8-3-13/h2-12,23H,1H3,(H,22,24).
What are the key properties of N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide?
N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide has a molecular weight of 353.42 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 168913853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).