N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide

C11H15N3O2S — CID 107927060

IUPACN-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
SMILESCc1ccc(NCCNS(C)(=O)=O)c(C#N)c1
InChIInChI=1S/C11H15N3O2S/c1-9-3-4-11(10(7-9)8-12)13-5-6-14-17(2,15)16/h3-4,7,13-14H,5-6H2,1-2H3
InChIKeyGVIYKQHJMLDUPL-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.83
Rot. Bonds5

About N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide

N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide (PubChem CID 107927060) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
PubChem CID107927060
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC NameN-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
SMILESCc1ccc(NCCNS(C)(=O)=O)c(C#N)c1
InChIInChI=1S/C11H15N3O2S/c1-9-3-4-11(10(7-9)8-12)13-5-6-14-17(2,15)16/h3-4,7,13-14H,5-6H2,1-2H3
InChIKeyGVIYKQHJMLDUPL-UHFFFAOYSA-N
XLogP0.83
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
CID 63674799
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
CID 107931684
N-(2-cyano-5-methylphenyl)methanesulfonamide
CID 67099534
5-methyl-2-(5-methylhexylamino)benzonitrile
CID 107927694
2-[3-(diethylamino)propylamino]-5-methylbenzonitrile
CID 107926933
2-[(2-amino-2-ethylbutyl)amino]-5-methylbenzonitrile
CID 114017469
5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 114186246
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
6-(2-cyano-4-methylanilino)-4-methylhexanoic acid
CID 114016724
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107927013
2-[[2-(dimethylamino)-2-methylpropyl]amino]-5-methylbenzonitrile
CID 107927307

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide (CID 107927060) is N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide is Cc1ccc(NCCNS(C)(=O)=O)c(C#N)c1.
What is the InChIKey of N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide?
The InChIKey is GVIYKQHJMLDUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-9-3-4-11(10(7-9)8-12)13-5-6-14-17(2,15)16/h3-4,7,13-14H,5-6H2,1-2H3.
What are the key properties of N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide?
N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide has a molecular weight of 253.33 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide is sourced from PubChem (CID 107927060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).