2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile

C14H18ClN3O2S — CID 63255129

IUPAC2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile
SMILESCC(N)C1CCCCN1S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C14H18ClN3O2S/c1-10(17)13-4-2-3-7-18(13)21(19,20)14-8-12(15)6-5-11(14)9-16/h5-6,8,10,13H,2-4,7,17H2,1H3
InChIKeyRTANPJBSXBGCPN-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.10
Rot. Bonds3

About 2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile

2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile (PubChem CID 63255129) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile
PubChem CID63255129
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile
SMILESCC(N)C1CCCCN1S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C14H18ClN3O2S/c1-10(17)13-4-2-3-7-18(13)21(19,20)14-8-12(15)6-5-11(14)9-16/h5-6,8,10,13H,2-4,7,17H2,1H3
InChIKeyRTANPJBSXBGCPN-UHFFFAOYSA-N
XLogP2.10
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride
CID 119965338
1-[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965267
4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,5-difluorobenzonitrile;hydrochloride
CID 167767086
1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63255176
(1S)-1-[(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124570360
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120999573
(1S)-1-[(2S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124691045
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 120762879
4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 55627831
1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371022
1-[1-(2,3-difluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965238
1-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965432

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile?
The IUPAC name of 2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile (CID 63255129) is 2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile.
What is the SMILES notation for 2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile?
The canonical SMILES for 2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile is CC(N)C1CCCCN1S(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile?
The InChIKey is RTANPJBSXBGCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-10(17)13-4-2-3-7-18(13)21(19,20)14-8-12(15)6-5-11(14)9-16/h5-6,8,10,13H,2-4,7,17H2,1H3.
What are the key properties of 2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile?
2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile has a molecular weight of 327.84 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-chlorobenzonitrile is sourced from PubChem (CID 63255129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).