3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide

C13H20N2O2S — CID 113493365

IUPAC3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide
SMILESCc1ccc(C(=O)NC(C)CCS(C)=O)cc1N
InChIInChI=1S/C13H20N2O2S/c1-9-4-5-11(8-12(9)14)13(16)15-10(2)6-7-18(3)17/h4-5,8,10H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyTZJQDPCWJHBOTR-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.46
Rot. Bonds5

About 3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide

3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide (PubChem CID 113493365) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide
PubChem CID113493365
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide
SMILESCc1ccc(C(=O)NC(C)CCS(C)=O)cc1N
InChIInChI=1S/C13H20N2O2S/c1-9-4-5-11(8-12(9)14)13(16)15-10(2)6-7-18(3)17/h4-5,8,10H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyTZJQDPCWJHBOTR-UHFFFAOYSA-N
XLogP1.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-butan-2-yl-4-methylbenzamide
CID 16771437
3-amino-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 93081126
2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 113493375
3-amino-N-(3-ethylpentan-2-yl)-4-methylbenzamide
CID 63842494
2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide
CID 103772020
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391
3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide
CID 113266675
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
3-amino-N-(1-cyclopropylethyl)-4-methylbenzamide
CID 43533090
6-chloro-N-(4-methylsulfinylbutan-2-yl)pyridine-3-carboxamide
CID 115673226
3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 107121447
3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide
CID 113266704

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide?
The IUPAC name of 3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide (CID 113493365) is 3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide.
What is the SMILES notation for 3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide?
The canonical SMILES for 3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide is Cc1ccc(C(=O)NC(C)CCS(C)=O)cc1N.
What is the InChIKey of 3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide?
The InChIKey is TZJQDPCWJHBOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-4-5-11(8-12(9)14)13(16)15-10(2)6-7-18(3)17/h4-5,8,10H,6-7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide?
3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide has a molecular weight of 268.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide is sourced from PubChem (CID 113493365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).