5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide

C11H16N4O2S — CID 79897338

IUPAC5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide
SMILESCc1c(N(C)CCC#N)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C11H16N4O2S/c1-8-10(15(2)5-3-4-12)6-9(13)7-11(8)18(14,16)17/h6-7H,3,5,13H2,1-2H3,(H2,14,16,17)
InChIKeyBOVALIPJNLQFAR-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.57
Rot. Bonds4

About 5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide

5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide (PubChem CID 79897338) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide
PubChem CID79897338
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide
SMILESCc1c(N(C)CCC#N)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C11H16N4O2S/c1-8-10(15(2)5-3-4-12)6-9(13)7-11(8)18(14,16)17/h6-7H,3,5,13H2,1-2H3,(H2,14,16,17)
InChIKeyBOVALIPJNLQFAR-UHFFFAOYSA-N
XLogP0.57
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide (CID 79897338) is 5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide is Cc1c(N(C)CCC#N)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide?
The InChIKey is BOVALIPJNLQFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-8-10(15(2)5-3-4-12)6-9(13)7-11(8)18(14,16)17/h6-7H,3,5,13H2,1-2H3,(H2,14,16,17).
What are the key properties of 5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide?
5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-cyanoethyl(methyl)amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 79897338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).