N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide

C17H17FN2O3S — CID 51166411

IUPACN-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2ccc(F)cc2)c(O)c1
InChIInChI=1S/C17H17FN2O3S/c1-11-2-7-14(15(21)8-11)20-17(23)10-24-9-16(22)19-13-5-3-12(18)4-6-13/h2-8,21H,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyDHMUSUDRNZZXEA-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.15
Rot. Bonds6

About N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide

N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 51166411) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID51166411
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC NameN-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2ccc(F)cc2)c(O)c1
InChIInChI=1S/C17H17FN2O3S/c1-11-2-7-14(15(21)8-11)20-17(23)10-24-9-16(22)19-13-5-3-12(18)4-6-13/h2-8,21H,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyDHMUSUDRNZZXEA-UHFFFAOYSA-N
XLogP3.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide (CID 51166411) is N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide is Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(F)cc2)c(O)c1.
What is the InChIKey of N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is DHMUSUDRNZZXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-11-2-7-14(15(21)8-11)20-17(23)10-24-9-16(22)19-13-5-3-12(18)4-6-13/h2-8,21H,9-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide?
N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 348.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 51166411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).