3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile

C16H22ClN3O2S — CID 167992151

IUPAC3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile
SMILESCC(C)CS(=O)(=O)N1CCC(Nc2c(Cl)cccc2C#N)CC1
InChIInChI=1S/C16H22ClN3O2S/c1-12(2)11-23(21,22)20-8-6-14(7-9-20)19-16-13(10-18)4-3-5-15(16)17/h3-5,12,14,19H,6-9,11H2,1-2H3
InChIKeyMWCRVWISQCFLHR-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.07
Rot. Bonds5

About 3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile

3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile (PubChem CID 167992151) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile
PubChem CID167992151
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile
SMILESCC(C)CS(=O)(=O)N1CCC(Nc2c(Cl)cccc2C#N)CC1
InChIInChI=1S/C16H22ClN3O2S/c1-12(2)11-23(21,22)20-8-6-14(7-9-20)19-16-13(10-18)4-3-5-15(16)17/h3-5,12,14,19H,6-9,11H2,1-2H3
InChIKeyMWCRVWISQCFLHR-UHFFFAOYSA-N
XLogP3.07
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol
CID 133438835
3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 75433556
4-[(1-ethylsulfonylpiperidin-4-yl)amino]-3,5-difluorobenzonitrile
CID 51098326
3-methoxy-2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzonitrile
CID 107466782
3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 133320483
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile
CID 133352663
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-chloropyridine-2-carbonitrile
CID 133306602
2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808
(2R)-2-amino-N-[1-(2-methylpropylsulfonyl)piperidin-4-yl]propanamide
CID 120874179
6-[(1-ethylsulfonylpiperidin-4-yl)amino]pyridazine-3-carbonitrile
CID 133433430

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile (CID 167992151) is 3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile is CC(C)CS(=O)(=O)N1CCC(Nc2c(Cl)cccc2C#N)CC1.
What is the InChIKey of 3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile?
The InChIKey is MWCRVWISQCFLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c1-12(2)11-23(21,22)20-8-6-14(7-9-20)19-16-13(10-18)4-3-5-15(16)17/h3-5,12,14,19H,6-9,11H2,1-2H3.
What are the key properties of 3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile?
3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile has a molecular weight of 355.89 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 167992151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).