5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide

C11H16N4O2S — CID 103286583

IUPAC5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(N)ccc1N(C)CCC#N
InChIInChI=1S/C11H16N4O2S/c1-14-18(16,17)11-8-9(13)4-5-10(11)15(2)7-3-6-12/h4-5,8,14H,3,7,13H2,1-2H3
InChIKeyMERNTBQWYCCGBT-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.53
Rot. Bonds5

About 5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide

5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide (PubChem CID 103286583) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide
PubChem CID103286583
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(N)ccc1N(C)CCC#N
InChIInChI=1S/C11H16N4O2S/c1-14-18(16,17)11-8-9(13)4-5-10(11)15(2)7-3-6-12/h4-5,8,14H,3,7,13H2,1-2H3
InChIKeyMERNTBQWYCCGBT-UHFFFAOYSA-N
XLogP0.53
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[2-hydroxyethyl(methyl)amino]-N-methylbenzenesulfonamide
CID 103286700
5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile
CID 61283805
5-amino-2-[(1-hydroxycyclopentyl)methyl-methylamino]-N-methylbenzenesulfonamide
CID 103287528
3-(4-amino-2-iodo-N-methylanilino)propanenitrile
CID 66094757
5-amino-2-[cyclopentylmethyl(methyl)amino]-N-methylbenzenesulfonamide
CID 103287062
5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide
CID 79897338
5-amino-N-methyl-2-[methyl(pyridin-2-ylmethyl)amino]benzenesulfonamide
CID 103286757
5-amino-N-methyl-2-[methyl(pentan-2-yl)amino]benzenesulfonamide
CID 103286765
5-amino-2-[butyl(ethyl)amino]-N-methylbenzenesulfonamide
CID 103286581
5-amino-N-methyl-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide
CID 103286941
5-amino-2-[cycloheptyl(methyl)amino]-N-methylbenzenesulfonamide
CID 103286784
5-amino-2-[cyclopropyl(2-hydroxyethyl)amino]-N-methylbenzenesulfonamide
CID 103286902

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide?
The IUPAC name of 5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide (CID 103286583) is 5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(N)ccc1N(C)CCC#N.
What is the InChIKey of 5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide?
The InChIKey is MERNTBQWYCCGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-14-18(16,17)11-8-9(13)4-5-10(11)15(2)7-3-6-12/h4-5,8,14H,3,7,13H2,1-2H3.
What are the key properties of 5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide?
5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 103286583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).