3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile

C12H17N3O2S — CID 63223014

IUPAC3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
SMILESCC(CC#N)N(C)c1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C12H17N3O2S/c1-9(6-7-13)15(2)12-5-4-10(8-11(12)14)18(3,16)17/h4-5,8-9H,6,14H2,1-3H3
InChIKeyPMOAKERQWREQMC-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.41
Rot. Bonds4

About 3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile

3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile (PubChem CID 63223014) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile.

Molecular Properties

Compound Name3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
PubChem CID63223014
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
SMILESCC(CC#N)N(C)c1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C12H17N3O2S/c1-9(6-7-13)15(2)12-5-4-10(8-11(12)14)18(3,16)17/h4-5,8-9H,6,14H2,1-3H3
InChIKeyPMOAKERQWREQMC-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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

3-(2-amino-N,4-dimethylanilino)butanenitrile
CID 63225776
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile
CID 43382624
1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43382637
1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
CID 43447947
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 55174715
3-(2-amino-5-bromo-N-methylanilino)butanenitrile
CID 65342249
1-N-ethyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 79477025
3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
CID 55174714
2-(2-amino-4-methylsulfonyl-N-propan-2-ylanilino)acetamide
CID 54989457
1-N-methyl-1-N-(2-methylsulfanylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 112656763
1-N-(2-methoxyethyl)-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
CID 61427697

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile?
The IUPAC name of 3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile (CID 63223014) is 3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile.
What is the SMILES notation for 3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile?
The canonical SMILES for 3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile is CC(CC#N)N(C)c1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile?
The InChIKey is PMOAKERQWREQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9(6-7-13)15(2)12-5-4-10(8-11(12)14)18(3,16)17/h4-5,8-9H,6,14H2,1-3H3.
What are the key properties of 3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile?
3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile has a molecular weight of 267.35 g/mol, XLogP of 1.41, 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-4-methylsulfonylanilino)butanenitrile is sourced from PubChem (CID 63223014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).