4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile

C12H15N3O2S — CID 103576455

IUPAC4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccc(C#N)cc2)CC1N
InChIInChI=1S/C12H15N3O2S/c1-9-7-15(8-12(9)14)18(16,17)11-4-2-10(6-13)3-5-11/h2-5,9,12H,7-8,14H2,1H3
InChIKeyGUJSXAZKEYAWLG-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.53
Rot. Bonds2

About 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile

4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile (PubChem CID 103576455) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile
PubChem CID103576455
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccc(C#N)cc2)CC1N
InChIInChI=1S/C12H15N3O2S/c1-9-7-15(8-12(9)14)18(16,17)11-4-2-10(6-13)3-5-11/h2-5,9,12H,7-8,14H2,1H3
InChIKeyGUJSXAZKEYAWLG-UHFFFAOYSA-N
XLogP0.53
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile
CID 103576327
4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 114960916
4-methyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120585465
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpyrrolidin-3-amine
CID 103576458
4-(2-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 24692962
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 102675663
1-(3,5-dichlorophenyl)sulfonyl-4-methylpyrrolidin-3-amine;hydrochloride
CID 120585444
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120585487

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile (CID 103576455) is 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile is CC1CN(S(=O)(=O)c2ccc(C#N)cc2)CC1N.
What is the InChIKey of 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile?
The InChIKey is GUJSXAZKEYAWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9-7-15(8-12(9)14)18(16,17)11-4-2-10(6-13)3-5-11/h2-5,9,12H,7-8,14H2,1H3.
What are the key properties of 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile?
4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile has a molecular weight of 265.34 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 103576455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).