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

C18H28N4O2S — CID 47093254

IUPAC2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C18H28N4O2S/c1-4-21-11-7-9-17(21)15-22(13-12-20(2)3)25(23,24)18-10-6-5-8-16(18)14-19/h5-6,8,10,17H,4,7,9,11-13,15H2,1-3H3
InChIKeyGAGGNDIAQRVNNS-UHFFFAOYSA-N
MW364.52 g/mol
LogP1.59
Rot. Bonds8

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

2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 47093254) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID47093254
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C18H28N4O2S/c1-4-21-11-7-9-17(21)15-22(13-12-20(2)3)25(23,24)18-10-6-5-8-16(18)14-19/h5-6,8,10,17H,4,7,9,11-13,15H2,1-3H3
InChIKeyGAGGNDIAQRVNNS-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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 47093254) is 2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is CCN1CCCC1CN(CCN(C)C)S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of 2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is GAGGNDIAQRVNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-4-21-11-7-9-17(21)15-22(13-12-20(2)3)25(23,24)18-10-6-5-8-16(18)14-19/h5-6,8,10,17H,4,7,9,11-13,15H2,1-3H3.
What are the key properties of 2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide?
2-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 2-cyano-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 47093254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).