2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide

C20H22FN3O3S — CID 55982413

IUPAC2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide
SMILESCc1ccc(NC(=O)CSCC(=O)NCCNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H22FN3O3S/c1-14-6-8-15(9-7-14)24-19(26)13-28-12-18(25)22-10-11-23-20(27)16-4-2-3-5-17(16)21/h2-9H,10-13H2,1H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyDCHXAHZWELTMML-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.35
Rot. Bonds9

About 2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide

2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide (PubChem CID 55982413) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide
PubChem CID55982413
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide
SMILESCc1ccc(NC(=O)CSCC(=O)NCCNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C20H22FN3O3S/c1-14-6-8-15(9-7-14)24-19(26)13-28-12-18(25)22-10-11-23-20(27)16-4-2-3-5-17(16)21/h2-9H,10-13H2,1H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyDCHXAHZWELTMML-UHFFFAOYSA-N
XLogP2.35
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide 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-fluoro-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 3424482
2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4228532
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
N-[2-(3-fluorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 31738193
2-fluoro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108538205
2-fluoro-N-[4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765240
2-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9339469
2-fluoro-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 577368
N-(2-fluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 78777754
2-fluoro-N-[2-[[2-(methylamino)acetyl]amino]ethyl]benzamide
CID 119742065
N-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 26635919
N-(furan-2-ylmethyl)-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzamide
CID 34651174

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide (CID 55982413) is 2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide is Cc1ccc(NC(=O)CSCC(=O)NCCNC(=O)c2ccccc2F)cc1.
What is the InChIKey of 2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide?
The InChIKey is DCHXAHZWELTMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-14-6-8-15(9-7-14)24-19(26)13-28-12-18(25)22-10-11-23-20(27)16-4-2-3-5-17(16)21/h2-9H,10-13H2,1H3,(H,22,25)(H,23,27)(H,24,26).
What are the key properties of 2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide?
2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide has a molecular weight of 403.48 g/mol, XLogP of 2.35, 9 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-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide is sourced from PubChem (CID 55982413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).