3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide

C20H23FN2O2S — CID 86933555

IUPAC3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(=O)C(C)CSc2ccccc2)cc1F
InChIInChI=1S/C20H23FN2O2S/c1-14-8-9-16(12-18(14)21)20(25)23-11-10-22-19(24)15(2)13-26-17-6-4-3-5-7-17/h3-9,12,15H,10-11,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyKHPXZXLUBBNECF-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.41
Rot. Bonds8

About 3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide

3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide (PubChem CID 86933555) has the molecular formula C20H23FN2O2S and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide
PubChem CID86933555
Molecular FormulaC20H23FN2O2S
Molecular Weight374.48 g/mol
Exact Mass374.15
IUPAC Name3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(=O)C(C)CSc2ccccc2)cc1F
InChIInChI=1S/C20H23FN2O2S/c1-14-8-9-16(12-18(14)21)20(25)23-11-10-22-19(24)15(2)13-26-17-6-4-3-5-7-17/h3-9,12,15H,10-11,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyKHPXZXLUBBNECF-UHFFFAOYSA-N
XLogP3.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933520
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
N-[2-[(2-amino-3-phenylpropanoyl)amino]ethyl]-3-fluoro-4-methylbenzamide;hydrochloride
CID 119279019
3-fluoro-N-(2-hydroxypropyl)-4-methylbenzamide
CID 42919303
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472
3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide
CID 36506645
2-methyl-N-[(2-methylphenyl)methyl]-3-phenylsulfanylpropanamide
CID 86933457
N-(2-amino-2-phenylethyl)-3-fluoro-4-methylbenzamide
CID 63120380
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111343396
3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66166822
(2S)-3-[(3-fluoro-4-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833177

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide (CID 86933555) is 3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide is Cc1ccc(C(=O)NCCNC(=O)C(C)CSc2ccccc2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide?
The InChIKey is KHPXZXLUBBNECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2S/c1-14-8-9-16(12-18(14)21)20(25)23-11-10-22-19(24)15(2)13-26-17-6-4-3-5-7-17/h3-9,12,15H,10-11,13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide?
3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide has a molecular weight of 374.48 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]benzamide is sourced from PubChem (CID 86933555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).