3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide

C14H22N2O2S — CID 114480829

IUPAC3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide
SMILESCc1cc(C(N)=O)ccc1CNC(C)CCS(C)=O
InChIInChI=1S/C14H22N2O2S/c1-10-8-12(14(15)17)4-5-13(10)9-16-11(2)6-7-19(3)18/h4-5,8,11,16H,6-7,9H2,1-3H3,(H2,15,17)
InChIKeyKZBAOCBOQZHOFJ-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.34
Rot. Bonds7

About 3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide

3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide (PubChem CID 114480829) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide
PubChem CID114480829
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide
SMILESCc1cc(C(N)=O)ccc1CNC(C)CCS(C)=O
InChIInChI=1S/C14H22N2O2S/c1-10-8-12(14(15)17)4-5-13(10)9-16-11(2)6-7-19(3)18/h4-5,8,11,16H,6-7,9H2,1-3H3,(H2,15,17)
InChIKeyKZBAOCBOQZHOFJ-UHFFFAOYSA-N
XLogP1.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxybutan-2-ylamino)methyl]-3-methylbenzamide
CID 114480398
3-methyl-4-[(propan-2-ylamino)methyl]benzamide
CID 114479524
3-methyl-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]benzamide
CID 104930123
3-methyl-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]benzamide
CID 114480039
3-methyl-4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzamide
CID 104930103
methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate
CID 115908205
5-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103267857
4-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbenzamide
CID 114480030
3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 113493365
4-fluoro-3-[(pentan-2-ylamino)methyl]benzamide
CID 43199111
3-methyl-4-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzamide
CID 114480389
4-(anilinomethyl)-3-methylbenzamide
CID 114479545

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide?
The IUPAC name of 3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide (CID 114480829) is 3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide.
What is the SMILES notation for 3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide?
The canonical SMILES for 3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide is Cc1cc(C(N)=O)ccc1CNC(C)CCS(C)=O.
What is the InChIKey of 3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide?
The InChIKey is KZBAOCBOQZHOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-8-12(14(15)17)4-5-13(10)9-16-11(2)6-7-19(3)18/h4-5,8,11,16H,6-7,9H2,1-3H3,(H2,15,17).
What are the key properties of 3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide?
3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide has a molecular weight of 282.41 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzamide is sourced from PubChem (CID 114480829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).