2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide

C12H17N3O2S — CID 106338578

IUPAC2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide
SMILESCc1ccc(C#N)c(NCCS(=O)(=O)N(C)C)c1
InChIInChI=1S/C12H17N3O2S/c1-10-4-5-11(9-13)12(8-10)14-6-7-18(16,17)15(2)3/h4-5,8,14H,6-7H2,1-3H3
InChIKeyMEGWTIFXYZSQPA-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.17
Rot. Bonds5

About 2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide

2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide (PubChem CID 106338578) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide
PubChem CID106338578
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide
SMILESCc1ccc(C#N)c(NCCS(=O)(=O)N(C)C)c1
InChIInChI=1S/C12H17N3O2S/c1-10-4-5-11(9-13)12(8-10)14-6-7-18(16,17)15(2)3/h4-5,8,14H,6-7H2,1-3H3
InChIKeyMEGWTIFXYZSQPA-UHFFFAOYSA-N
XLogP1.17
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide
CID 106338562
2-[2-[ethyl(methyl)amino]ethylamino]-4-methylbenzonitrile
CID 62641602
N-(2-cyano-5-methylphenyl)methanesulfonamide
CID 67099534
4-methyl-2-(prop-2-ynylamino)benzonitrile
CID 62307299
2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylbenzonitrile
CID 114127687
2-[[1-(dimethylamino)cyclopentyl]methylamino]-4-methylbenzonitrile
CID 83110072
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzonitrile
CID 62313204
2-[(4-cyanopyridazin-3-yl)amino]-N,N-dimethylethanesulfonamide
CID 106338532
2-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62499274
2-(2,2-dimethylbutylamino)-4-methylbenzonitrile
CID 103461763
2-[(4-cyano-6-methyl-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide
CID 106338610
N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
CID 107927060

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide (CID 106338578) is 2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide is Cc1ccc(C#N)c(NCCS(=O)(=O)N(C)C)c1.
What is the InChIKey of 2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide?
The InChIKey is MEGWTIFXYZSQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-10-4-5-11(9-13)12(8-10)14-6-7-18(16,17)15(2)3/h4-5,8,14H,6-7H2,1-3H3.
What are the key properties of 2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide?
2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-5-methylanilino)-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106338578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).