N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide

C17H18N2O2S — CID 75503685

IUPACN-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide
SMILESCc1ccc(C(=O)NCCC(N)=O)c(Sc2ccccc2)c1
InChIInChI=1S/C17H18N2O2S/c1-12-7-8-14(17(21)19-10-9-16(18)20)15(11-12)22-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,20)(H,19,21)
InChIKeyZVKPMRUNYOIHOC-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.75
Rot. Bonds6

About N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide

N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide (PubChem CID 75503685) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide
PubChem CID75503685
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide
SMILESCc1ccc(C(=O)NCCC(N)=O)c(Sc2ccccc2)c1
InChIInChI=1S/C17H18N2O2S/c1-12-7-8-14(17(21)19-10-9-16(18)20)15(11-12)22-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,20)(H,19,21)
InChIKeyZVKPMRUNYOIHOC-UHFFFAOYSA-N
XLogP2.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[(4-methyl-2-phenylsulfanylbenzoyl)amino]butanoic acid
CID 120537007
4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542234
cis-(1R,3S)-3-[(4-methyl-2-phenylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678923
N-(3-amino-3-oxopropyl)-2-benzylsulfanylbenzamide
CID 46897925
5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide
CID 91141603
N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide
CID 62668180
N-(4-methyl-2-phenylsulfanylphenyl)benzamide
CID 164683157
2-(5-methyl-2-phenylsulfanylphenyl)acetic acid
CID 12539105
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
2-(2-aminoethoxy)-5-methyl-N-(2-phenylsulfanylethyl)benzamide
CID 118764914
2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide
CID 80965861
N-(3-aminobutyl)-2,4-dimethylbenzamide
CID 63254051

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide (CID 75503685) is N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide is Cc1ccc(C(=O)NCCC(N)=O)c(Sc2ccccc2)c1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide?
The InChIKey is ZVKPMRUNYOIHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12-7-8-14(17(21)19-10-9-16(18)20)15(11-12)22-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,20)(H,19,21).
What are the key properties of N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide?
N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide has a molecular weight of 314.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide is sourced from PubChem (CID 75503685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).