2-amino-3-(3-methylsulfonylpropylamino)benzonitrile

C11H15N3O2S — CID 113444736

IUPAC2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
SMILESCS(=O)(=O)CCCNc1cccc(C#N)c1N
InChIInChI=1S/C11H15N3O2S/c1-17(15,16)7-3-6-14-10-5-2-4-9(8-12)11(10)13/h2,4-5,14H,3,6-7,13H2,1H3
InChIKeyWZMVCMAOLIQCBQ-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.99
Rot. Bonds5

About 2-amino-3-(3-methylsulfonylpropylamino)benzonitrile

2-amino-3-(3-methylsulfonylpropylamino)benzonitrile (PubChem CID 113444736) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-amino-3-(3-methylsulfonylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
PubChem CID113444736
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
SMILESCS(=O)(=O)CCCNc1cccc(C#N)c1N
InChIInChI=1S/C11H15N3O2S/c1-17(15,16)7-3-6-14-10-5-2-4-9(8-12)11(10)13/h2,4-5,14H,3,6-7,13H2,1H3
InChIKeyWZMVCMAOLIQCBQ-UHFFFAOYSA-N
XLogP0.99
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
CID 107116170
2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
CID 104716786
2-amino-3-(3-methylsulfonylpropylamino)benzamide
CID 115545630
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331
2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 18334911
3-(2-amino-3-cyanoanilino)-N-methylpropanamide
CID 104716594
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile
CID 113444785
4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile
CID 55158892
2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile
CID 106308832
2-amino-3-(3-morpholin-4-ylpropylamino)benzonitrile
CID 104716278
3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide
CID 104717058

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methylsulfonylpropylamino)benzonitrile?
The IUPAC name of 2-amino-3-(3-methylsulfonylpropylamino)benzonitrile (CID 113444736) is 2-amino-3-(3-methylsulfonylpropylamino)benzonitrile.
What is the SMILES notation for 2-amino-3-(3-methylsulfonylpropylamino)benzonitrile?
The canonical SMILES for 2-amino-3-(3-methylsulfonylpropylamino)benzonitrile is CS(=O)(=O)CCCNc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-(3-methylsulfonylpropylamino)benzonitrile?
The InChIKey is WZMVCMAOLIQCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-17(15,16)7-3-6-14-10-5-2-4-9(8-12)11(10)13/h2,4-5,14H,3,6-7,13H2,1H3.
What are the key properties of 2-amino-3-(3-methylsulfonylpropylamino)benzonitrile?
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile has a molecular weight of 253.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methylsulfonylpropylamino)benzonitrile is sourced from PubChem (CID 113444736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).