4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile

C15H21N3O2S — CID 63513521

IUPAC4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCCN(CC)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C15H21N3O2S/c1-3-17(4-2)14-9-10-18(12-14)21(19,20)15-7-5-13(11-16)6-8-15/h5-8,14H,3-4,9-10,12H2,1-2H3
InChIKeyAGINRXAHEKOVNM-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.66
Rot. Bonds5

About 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile

4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 63513521) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID63513521
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCCN(CC)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C15H21N3O2S/c1-3-17(4-2)14-9-10-18(12-14)21(19,20)15-7-5-13(11-16)6-8-15/h5-8,14H,3-4,9-10,12H2,1-2H3
InChIKeyAGINRXAHEKOVNM-UHFFFAOYSA-N
XLogP1.66
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63175057
4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
CID 131902475
4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 114960916
1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 82846137
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 102675663
5-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine
CID 63175065
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
1-(2-chloropyrimidin-5-yl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63169046
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 62536756
5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 124683086
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 63513521) is 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile is CCN(CC)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is AGINRXAHEKOVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-17(4-2)14-9-10-18(12-14)21(19,20)15-7-5-13(11-16)6-8-15/h5-8,14H,3-4,9-10,12H2,1-2H3.
What are the key properties of 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile?
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 307.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 63513521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).