N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide

C18H20FNO2S — CID 46234173

IUPACN-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccccc1F)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C18H20FNO2S/c1-20(13-14-5-2-3-6-17(14)19)18(22)7-4-12-23-16-10-8-15(21)9-11-16/h2-3,5-6,8-11,21H,4,7,12-13H2,1H3
InChIKeyGRGOVGRADDLPPT-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.06
Rot. Bonds7

About N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide

N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (PubChem CID 46234173) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
PubChem CID46234173
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC NameN-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccccc1F)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C18H20FNO2S/c1-20(13-14-5-2-3-6-17(14)19)18(22)7-4-12-23-16-10-8-15(21)9-11-16/h2-3,5-6,8-11,21H,4,7,12-13H2,1H3
InChIKeyGRGOVGRADDLPPT-UHFFFAOYSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (CID 46234173) is N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is CN(Cc1ccccc1F)C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The InChIKey is GRGOVGRADDLPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-20(13-14-5-2-3-6-17(14)19)18(22)7-4-12-23-16-10-8-15(21)9-11-16/h2-3,5-6,8-11,21H,4,7,12-13H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide has a molecular weight of 333.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 46234173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).