N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide

C12H17N3O2S — CID 103829032

IUPACN-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)N(C)CCCN
InChIInChI=1S/C12H17N3O2S/c1-10-8-11(9-14)4-5-12(10)18(16,17)15(2)7-3-6-13/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyVDXOELIXNQGADT-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.84
Rot. Bonds5

About N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide

N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide (PubChem CID 103829032) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide
PubChem CID103829032
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)N(C)CCCN
InChIInChI=1S/C12H17N3O2S/c1-10-8-11(9-14)4-5-12(10)18(16,17)15(2)7-3-6-13/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyVDXOELIXNQGADT-UHFFFAOYSA-N
XLogP0.84
TPSA87.19 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 ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N,2-dimethyl-N-pentylbenzenesulfonamide
CID 106997235
4-cyano-N-(2-hydroxyethyl)-N,2-dimethylbenzenesulfonamide
CID 103833705
4-cyano-N,N,2-trimethylbenzenesulfonamide
CID 103688766
N-(3-aminopropyl)-5-chloro-2-cyano-N-methylbenzenesulfonamide
CID 113285759
N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide
CID 106441867
4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106997278
N-(4-aminocyclohexyl)-4-cyano-N,2-dimethylbenzenesulfonamide
CID 103829061
4-amino-N-butyl-N,2-dimethylbenzenesulfonamide
CID 43258018
5-cyano-N-(2-ethoxyethyl)-N,2-dimethylbenzenesulfonamide
CID 81056476
N-(3-aminopropyl)-2,3,4-trifluoro-N-methylbenzenesulfonamide
CID 115319073
N-(3-aminopropyl)-2-bromo-4-fluoro-N-methylbenzenesulfonamide
CID 115318995
N-(2-aminoethyl)-3-cyano-N-methylbenzenesulfonamide
CID 62685886

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide (CID 103829032) is N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)N(C)CCCN.
What is the InChIKey of N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide?
The InChIKey is VDXOELIXNQGADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-10-8-11(9-14)4-5-12(10)18(16,17)15(2)7-3-6-13/h4-5,8H,3,6-7,13H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide?
N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-cyano-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 103829032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).