3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

C18H28N4O2S — CID 51132572

IUPAC3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H28N4O2S/c1-4-21-10-6-8-17(21)15-22(12-11-20(2)3)25(23,24)18-9-5-7-16(13-18)14-19/h5,7,9,13,17H,4,6,8,10-12,15H2,1-3H3
InChIKeyBKDHMMOMMWUYGG-UHFFFAOYSA-N
MW364.52 g/mol
LogP1.59
Rot. Bonds8

About 3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 51132572) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID51132572
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H28N4O2S/c1-4-21-10-6-8-17(21)15-22(12-11-20(2)3)25(23,24)18-9-5-7-16(13-18)14-19/h5,7,9,13,17H,4,6,8,10-12,15H2,1-3H3
InChIKeyBKDHMMOMMWUYGG-UHFFFAOYSA-N
XLogP1.59
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620769
3-cyano-N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide
CID 94820244
2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620479
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620794
N-[2-(dimethylamino)ethyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 52506130
N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 52506128
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzenesulfonamide
CID 79313037
3-cyano-N-ethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94198707
3-cyano-N-cyclopentyl-N-methylbenzenesulfonamide
CID 18121874
N-butyl-3-cyano-N-ethylbenzenesulfonamide
CID 24700685
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile
CID 79314436

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 51132572) is 3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is CCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is BKDHMMOMMWUYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-4-21-10-6-8-17(21)15-22(12-11-20(2)3)25(23,24)18-9-5-7-16(13-18)14-19/h5,7,9,13,17H,4,6,8,10-12,15H2,1-3H3.
What are the key properties of 3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 364.52 g/mol, XLogP of 1.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 51132572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).