N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide

C19H22N2O2S — CID 78887137

IUPACN-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-3-4-18(22)21-16-9-5-14(6-10-16)13-20-19(23)15-7-11-17(24-2)12-8-15/h5-12H,3-4,13H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyXQFCVKUBUBSCJS-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.08
Rot. Bonds7

About N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide

N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide (PubChem CID 78887137) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
PubChem CID78887137
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-3-4-18(22)21-16-9-5-14(6-10-16)13-20-19(23)15-7-11-17(24-2)12-8-15/h5-12H,3-4,13H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyXQFCVKUBUBSCJS-UHFFFAOYSA-N
XLogP4.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetamido-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 60574288
N-ethyl-4-[(4-methylsulfanylbenzoyl)amino]benzamide
CID 78892378
N-[[4-(butanoylamino)phenyl]methyl]-4-(thiomorpholin-4-ylmethyl)benzamide
CID 166181272
4-chloro-N-[3-(4-methylsulfanylanilino)-3-oxopropyl]benzamide
CID 9153985
4-(4-ethylphenyl)-N-(4-methylsulfanylphenyl)-4-oxobutanamide
CID 24505212
N-[4-[(3-aminopropanoylamino)methyl]phenyl]butanamide
CID 119289487
4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 46346575
4-methylsulfanyl-N-[4-[[4-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 43980966
5-bromo-N-[[4-(butanoylamino)phenyl]methyl]furan-2-carboxamide
CID 55781738
N-[(4-methylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110784452
4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 55849464
4-bromo-N-[[4-(butanoylamino)phenyl]methyl]-2-methylbenzamide
CID 55849221

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide (CID 78887137) is N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide is CCCC(=O)Nc1ccc(CNC(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide?
The InChIKey is XQFCVKUBUBSCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-3-4-18(22)21-16-9-5-14(6-10-16)13-20-19(23)15-7-11-17(24-2)12-8-15/h5-12H,3-4,13H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide?
N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide has a molecular weight of 342.46 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 78887137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).