3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile

C15H21N3O3S — CID 120875015

IUPAC3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCNCC1CCN(S(=O)(=O)c2ccc(C#N)cc2OC)CC1
InChIInChI=1S/C15H21N3O3S/c1-17-11-12-5-7-18(8-6-12)22(19,20)15-4-3-13(10-16)9-14(15)21-2/h3-4,9,12,17H,5-8,11H2,1-2H3
InChIKeyQKOHJLHYAXCSIT-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.19
Rot. Bonds5

About 3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile

3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 120875015) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID120875015
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCNCC1CCN(S(=O)(=O)c2ccc(C#N)cc2OC)CC1
InChIInChI=1S/C15H21N3O3S/c1-17-11-12-5-7-18(8-6-12)22(19,20)15-4-3-13(10-16)9-14(15)21-2/h3-4,9,12,17H,5-8,11H2,1-2H3
InChIKeyQKOHJLHYAXCSIT-UHFFFAOYSA-N
XLogP1.19
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875095
4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride
CID 120874332
3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 120875940
3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
CID 120999088
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 120875722
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977978
1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248386
[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605335
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile (CID 120875015) is 3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile is CNCC1CCN(S(=O)(=O)c2ccc(C#N)cc2OC)CC1.
What is the InChIKey of 3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is QKOHJLHYAXCSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-17-11-12-5-7-18(8-6-12)22(19,20)15-4-3-13(10-16)9-14(15)21-2/h3-4,9,12,17H,5-8,11H2,1-2H3.
What are the key properties of 3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile?
3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 323.42 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 120875015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).