3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile

C12H17N3O2S — CID 82002403

IUPAC3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C12H17N3O2S/c1-9(7-13)8-15(2)10-5-4-6-11(12(10)14)18(3,16)17/h4-6,9H,8,14H2,1-3H3
InChIKeyKDTAMYMOXUPAAS-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.27
Rot. Bonds4

About 3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile

3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile (PubChem CID 82002403) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile
PubChem CID82002403
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C12H17N3O2S/c1-9(7-13)8-15(2)10-5-4-6-11(12(10)14)18(3,16)17/h4-6,9H,8,14H2,1-3H3
InChIKeyKDTAMYMOXUPAAS-UHFFFAOYSA-N
XLogP1.27
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide
CID 82002404
1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82003552
1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002554
1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 82003034
1-(N-methyl-2-methylsulfonylanilino)propan-2-ol
CID 62335208
2-[2-cyanopropyl(methyl)amino]benzonitrile
CID 60966613
1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82948630
3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82003256
1-N-methyl-3-methylsulfonyl-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
CID 82003657
3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile
CID 82003469
1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002956
1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine
CID 82002961

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile (CID 82002403) is 3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile is CC(C#N)CN(C)c1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile?
The InChIKey is KDTAMYMOXUPAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9(7-13)8-15(2)10-5-4-6-11(12(10)14)18(3,16)17/h4-6,9H,8,14H2,1-3H3.
What are the key properties of 3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile?
3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile has a molecular weight of 267.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 82002403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).