4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide

C14H21N3O3S — CID 103080918

IUPAC4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCCOCCN(C)C
InChIInChI=1S/C14H21N3O3S/c1-12-10-13(11-15)4-5-14(12)21(18,19)16-6-8-20-9-7-17(2)3/h4-5,10,16H,6-9H2,1-3H3
InChIKeyPCGLWFWUHKLLDO-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.72
Rot. Bonds8

About 4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide

4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide (PubChem CID 103080918) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide
PubChem CID103080918
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NCCOCCN(C)C
InChIInChI=1S/C14H21N3O3S/c1-12-10-13(11-15)4-5-14(12)21(18,19)16-6-8-20-9-7-17(2)3/h4-5,10,16H,6-9H2,1-3H3
InChIKeyPCGLWFWUHKLLDO-UHFFFAOYSA-N
XLogP0.72
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(2-iodoethyl)-2-methylbenzenesulfonamide
CID 106442162
N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998772
N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998775
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 106001370
N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
CID 103989243
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216
4-(cyanomethyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide
CID 103080920
5-cyano-N-(2-ethoxyethyl)-N,2-dimethylbenzenesulfonamide
CID 81056476
4-cyano-N-(2-ethoxyethyl)-2-(3-methoxypropylamino)benzenesulfonamide
CID 136575017
4-cyano-N,N,2-trimethylbenzenesulfonamide
CID 103688766
N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide
CID 104538372

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide (CID 103080918) is 4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)NCCOCCN(C)C.
What is the InChIKey of 4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide?
The InChIKey is PCGLWFWUHKLLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-12-10-13(11-15)4-5-14(12)21(18,19)16-6-8-20-9-7-17(2)3/h4-5,10,16H,6-9H2,1-3H3.
What are the key properties of 4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide?
4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide has a molecular weight of 311.41 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 103080918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).