2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C21H24F2N2O2S — CID 86894221

IUPAC2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)NC(C)CCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C21H24F2N2O2S/c1-14-4-3-5-17(10-14)25-21(27)13-28-12-20(26)24-15(2)6-7-16-8-9-18(22)19(23)11-16/h3-5,8-11,15H,6-7,12-13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyKFBVTVLAQCSVGZ-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.08
Rot. Bonds9

About 2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 86894221) has the molecular formula C21H24F2N2O2S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID86894221
Molecular FormulaC21H24F2N2O2S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)NC(C)CCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C21H24F2N2O2S/c1-14-4-3-5-17(10-14)25-21(27)13-28-12-20(26)24-15(2)6-7-16-8-9-18(22)19(23)11-16/h3-5,8-11,15H,6-7,12-13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyKFBVTVLAQCSVGZ-UHFFFAOYSA-N
XLogP4.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9221151
N-(3-methylphenyl)-2-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 9437356
N-(3-methylphenyl)-2-[2-oxo-2-(1-pyridin-4-ylethylamino)ethyl]sulfanylacetamide
CID 43007777
N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3-fluorophenyl)propanamide
CID 86894208
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 8576420
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55656628
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684289
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
N-(3-methylphenyl)-2-[2-[1-(4-methylphenyl)propylamino]-2-oxoethyl]sulfanylacetamide
CID 84973416
N-(3-methylphenyl)-2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanylacetamide
CID 9296897
1-(3-methylphenyl)-3-[(2R)-4-phenylbutan-2-yl]urea
CID 2554170

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 86894221) is 2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)NC(C)CCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is KFBVTVLAQCSVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O2S/c1-14-4-3-5-17(10-14)25-21(27)13-28-12-20(26)24-15(2)6-7-16-8-9-18(22)19(23)11-16/h3-5,8-11,15H,6-7,12-13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 406.50 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 86894221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).