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

C15H21N3O2S — CID 124678602

IUPAC3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCNC[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2C)C1
InChIInChI=1S/C15H21N3O2S/c1-12-8-13(9-16)5-6-15(12)21(19,20)18-7-3-4-14(11-18)10-17-2/h5-6,8,14,17H,3-4,7,10-11H2,1-2H3/t14-/m0/s1
InChIKeyPSSYHAGECACOJM-AWEZNQCLSA-N
MW307.42 g/mol
LogP1.49
Rot. Bonds4

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

3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 124678602) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID124678602
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCNC[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2C)C1
InChIInChI=1S/C15H21N3O2S/c1-12-8-13(9-16)5-6-15(12)21(19,20)18-7-3-4-14(11-18)10-17-2/h5-6,8,14,17H,3-4,7,10-11H2,1-2H3/t14-/m0/s1
InChIKeyPSSYHAGECACOJM-AWEZNQCLSA-N
XLogP1.49
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042
3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119990836
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120999026
1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960918
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
1-[1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263879
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 120875015
4-(4-amino-3-ethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106998996
1-[(3R)-1-(2-chloro-3-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124688243

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile (CID 124678602) is 3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile is CNC[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2C)C1.
What is the InChIKey of 3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is PSSYHAGECACOJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-12-8-13(9-16)5-6-15(12)21(19,20)18-7-3-4-14(11-18)10-17-2/h5-6,8,14,17H,3-4,7,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile?
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 307.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 124678602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).