2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide

C18H18FN3O3S — CID 4789961

IUPAC2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide
SMILESCc1ccc(SCC(=O)NNC(=O)CNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C18H18FN3O3S/c1-12-6-8-13(9-7-12)26-11-17(24)22-21-16(23)10-20-18(25)14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H,20,25)(H,21,23)(H,22,24)
InChIKeyUYLCCGCOICPTCP-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.80
Rot. Bonds6

About 2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide

2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 4789961) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID4789961
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide
SMILESCc1ccc(SCC(=O)NNC(=O)CNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C18H18FN3O3S/c1-12-6-8-13(9-7-12)26-11-17(24)22-21-16(23)10-20-18(25)14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H,20,25)(H,21,23)(H,22,24)
InChIKeyUYLCCGCOICPTCP-UHFFFAOYSA-N
XLogP1.80
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide (CID 4789961) is 2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide is Cc1ccc(SCC(=O)NNC(=O)CNC(=O)c2ccccc2F)cc1.
What is the InChIKey of 2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is UYLCCGCOICPTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-12-6-8-13(9-7-12)26-11-17(24)22-21-16(23)10-20-18(25)14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H,20,25)(H,21,23)(H,22,24).
What are the key properties of 2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide?
2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 375.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 4789961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).