2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide

C14H22N4O2S — CID 102990961

IUPAC2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C14H22N4O2S/c1-4-18(9-5-8-17(2)3)21(19,20)14-7-6-12(11-15)10-13(14)16/h6-7,10H,4-5,8-9,16H2,1-3H3
InChIKeyKTKYUIOSQBMVLI-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.10
Rot. Bonds7

About 2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide

2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide (PubChem CID 102990961) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
PubChem CID102990961
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C14H22N4O2S/c1-4-18(9-5-8-17(2)3)21(19,20)14-7-6-12(11-15)10-13(14)16/h6-7,10H,4-5,8-9,16H2,1-3H3
InChIKeyKTKYUIOSQBMVLI-UHFFFAOYSA-N
XLogP1.10
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-butyl-4-cyano-N-ethylbenzenesulfonamide
CID 64899980
2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382438
2-amino-4-cyano-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 64898482
2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 64900207
2-[(2-amino-4-cyanophenyl)sulfonyl-methylamino]acetamide
CID 64900206
2-amino-4-cyano-N-(cyclopropylmethyl)-N-methylbenzenesulfonamide
CID 64900648
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102990980
3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 102991016
4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102995921
5-cyano-N-[3-(dimethylamino)propyl]-N-ethylthiophene-2-sulfonamide
CID 106269262
3-chloro-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102993327

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide (CID 102990961) is 2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide is CCN(CCCN(C)C)S(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide?
The InChIKey is KTKYUIOSQBMVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-4-18(9-5-8-17(2)3)21(19,20)14-7-6-12(11-15)10-13(14)16/h6-7,10H,4-5,8-9,16H2,1-3H3.
What are the key properties of 2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide?
2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide has a molecular weight of 310.42 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 102990961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).