4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide

C21H24FN3O3S — CID 18282748

IUPAC4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(SCC(=O)NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C21H24FN3O3S/c1-13(2)19(23-20(27)15-6-8-16(22)9-7-15)21(28)25-24-18(26)12-29-17-10-4-14(3)5-11-17/h4-11,13,19H,12H2,1-3H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyRFDVJUNCYJXDDU-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.83
Rot. Bonds7

About 4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide

4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 18282748) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID18282748
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(SCC(=O)NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C21H24FN3O3S/c1-13(2)19(23-20(27)15-6-8-16(22)9-7-15)21(28)25-24-18(26)12-29-17-10-4-14(3)5-11-17/h4-11,13,19H,12H2,1-3H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyRFDVJUNCYJXDDU-UHFFFAOYSA-N
XLogP2.83
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.83
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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Related Compounds

N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-methylbenzohydrazide
CID 7479562
N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55341774
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 9406045
3,5-difluoro-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 24642949
(3S)-3-[[(2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-(4-methylphenyl)propanoate
CID 9406044
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011185
N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55942890
N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 9323187
(2S)-2-(2-fluorophenoxy)-N'-[2-(4-fluorophenyl)sulfanylacetyl]propanehydrazide
CID 7910833
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 18282748) is 4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide is Cc1ccc(SCC(=O)NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of 4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is RFDVJUNCYJXDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-13(2)19(23-20(27)15-6-8-16(22)9-7-15)21(28)25-24-18(26)12-29-17-10-4-14(3)5-11-17/h4-11,13,19H,12H2,1-3H3,(H,23,27)(H,24,26)(H,25,28).
What are the key properties of 4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 417.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 18282748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).