2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile

C14H18ClN3O2S — CID 115752381

IUPAC2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCNCC1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C14H18ClN3O2S/c1-17-10-11-4-6-18(7-5-11)21(19,20)13-3-2-12(9-16)14(15)8-13/h2-3,8,11,17H,4-7,10H2,1H3
InChIKeyXNRSABIDBSVVNH-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.83
Rot. Bonds4

About 2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile

2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 115752381) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID115752381
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCNCC1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C14H18ClN3O2S/c1-17-10-11-4-6-18(7-5-11)21(19,20)13-3-2-12(9-16)14(15)8-13/h2-3,8,11,17H,4-7,10H2,1H3
InChIKeyXNRSABIDBSVVNH-UHFFFAOYSA-N
XLogP1.83
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119961304
2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 124604581
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
1-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264060
2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120999026
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 115776583
2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 55914969
1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977546
2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 115601913
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 55168097
2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115619694
1-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978268

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile (CID 115752381) is 2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile is CNCC1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is XNRSABIDBSVVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-17-10-11-4-6-18(7-5-11)21(19,20)13-3-2-12(9-16)14(15)8-13/h2-3,8,11,17H,4-7,10H2,1H3.
What are the key properties of 2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile?
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 327.84 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 115752381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).