2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide

C14H22N2O2S — CID 81187295

IUPAC2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide
SMILESCc1cccc(S(=O)CC(=O)NCCC(C)C)c1N
InChIInChI=1S/C14H22N2O2S/c1-10(2)7-8-16-13(17)9-19(18)12-6-4-5-11(3)14(12)15/h4-6,10H,7-9,15H2,1-3H3,(H,16,17)
InChIKeyMBKUZYBBCCJJQD-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.85
Rot. Bonds6

About 2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide

2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide (PubChem CID 81187295) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide
PubChem CID81187295
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide
SMILESCc1cccc(S(=O)CC(=O)NCCC(C)C)c1N
InChIInChI=1S/C14H22N2O2S/c1-10(2)7-8-16-13(17)9-19(18)12-6-4-5-11(3)14(12)15/h4-6,10H,7-9,15H2,1-3H3,(H,16,17)
InChIKeyMBKUZYBBCCJJQD-UHFFFAOYSA-N
XLogP1.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.85
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

2-(2-amino-3-methylphenyl)sulfinyl-N-(2-methylphenyl)acetamide
CID 81188078
2-(2-amino-5-fluorophenyl)sulfinyl-N-(3-methylbutyl)acetamide
CID 81182738
[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 60719924
N-(3-aminophenyl)-2-(2-methylphenyl)sulfinylacetamide
CID 61286825
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-N-(3-methylbutyl)acetamide
CID 9222192
N-(3-methylbutyl)-2-(4-methylindol-1-yl)acetamide
CID 116620292
2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid
CID 90975989
2-(cyclopropylmethylsulfinyl)-6-methylaniline
CID 81187064
1-(2,3-dimethylphenyl)-3-(3-methylbutyl)urea
CID 47192192
2-methyl-6-(3-methylbutyl)aniline
CID 105437241
N-(3-methylbutyl)-2-(7-methyl-2,3-dioxoindol-1-yl)acetamide
CID 61487044
2-(5-amino-2-methylphenyl)sulfinyl-N-(2-methylphenyl)acetamide
CID 81191402

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide (CID 81187295) is 2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide is Cc1cccc(S(=O)CC(=O)NCCC(C)C)c1N.
What is the InChIKey of 2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide?
The InChIKey is MBKUZYBBCCJJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(2)7-8-16-13(17)9-19(18)12-6-4-5-11(3)14(12)15/h4-6,10H,7-9,15H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide?
2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide has a molecular weight of 282.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 81187295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).