4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide

C15H21N3O2S — CID 104952984

IUPAC4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1ccc(C#N)cc1C
InChIInChI=1S/C15H21N3O2S/c1-3-18-8-4-5-14(18)11-17-21(19,20)15-7-6-13(10-16)9-12(15)2/h6-7,9,14,17H,3-5,8,11H2,1-2H3
InChIKeyCQFLNPYJKWPJFU-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.63
Rot. Bonds5

About 4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide

4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 104952984) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID104952984
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1ccc(C#N)cc1C
InChIInChI=1S/C15H21N3O2S/c1-3-18-8-4-5-14(18)11-17-21(19,20)15-7-6-13(10-16)9-12(15)2/h6-7,9,14,17H,3-5,8,11H2,1-2H3
InChIKeyCQFLNPYJKWPJFU-UHFFFAOYSA-N
XLogP1.63
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile
CID 60930598
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dimethylbenzenesulfonamide
CID 43109838
3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119990836
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 8025540
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 58858762
4-cyano-N-[(3-hydroxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 106997288
4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-3-sulfonamide
CID 23151964
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 95571348
4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103833725
4-cyano-2-methyl-N-(morpholin-2-ylmethyl)benzenesulfonamide
CID 106999010
methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
CID 95068807
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332097

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide (CID 104952984) is 4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide is CCN1CCCC1CNS(=O)(=O)c1ccc(C#N)cc1C.
What is the InChIKey of 4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is CQFLNPYJKWPJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-18-8-4-5-14(18)11-17-21(19,20)15-7-6-13(10-16)9-12(15)2/h6-7,9,14,17H,3-5,8,11H2,1-2H3.
What are the key properties of 4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide?
4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 104952984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).