4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile

C18H25N3O2S — CID 118308396

IUPAC4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCC1CCN(C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C18H25N3O2S/c1-15-6-10-20(11-7-15)17-8-12-21(13-9-17)24(22,23)18-4-2-16(14-19)3-5-18/h2-5,15,17H,6-13H2,1H3
InChIKeyDRWWXANVUNRUTI-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.44
Rot. Bonds3

About 4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile

4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 118308396) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID118308396
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCC1CCN(C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C18H25N3O2S/c1-15-6-10-20(11-7-15)17-8-12-21(13-9-17)24(22,23)18-4-2-16(14-19)3-5-18/h2-5,15,17H,6-13H2,1H3
InChIKeyDRWWXANVUNRUTI-UHFFFAOYSA-N
XLogP2.44
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369390
1-[1-(4-isocyanophenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 123887720
1-[1-[4-(4-methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118308435
4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 52813373
1-[1-[4-(2-fluorophenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118314270
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 81102847
4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 841440
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844085
2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
CID 78979719
(3R,5S)-1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3,5-dimethylpiperidine
CID 1333989
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 102675663

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile (CID 118308396) is 4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile is CC1CCN(C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is DRWWXANVUNRUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-15-6-10-20(11-7-15)17-8-12-21(13-9-17)24(22,23)18-4-2-16(14-19)3-5-18/h2-5,15,17H,6-13H2,1H3.
What are the key properties of 4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 347.48 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 118308396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).