5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride

C13H15ClF3N3O2S — CID 120998766

IUPAC5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1cc(S(=O)(=O)N2CCCC(N)C2)ccc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2S.ClH/c14-13(15,16)12-4-3-11(6-9(12)7-17)22(20,21)19-5-1-2-10(18)8-19;/h3-4,6,10H,1-2,5,8,18H2;1H
InChIKeyPDEHHNJEBRKHPW-UHFFFAOYSA-N
MW369.80 g/mol
LogP2.11
Rot. Bonds2

About 5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride

5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 120998766) has the molecular formula C13H15ClF3N3O2S and a molecular weight of 369.80 g/mol. Its IUPAC name is 5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID120998766
Molecular FormulaC13H15ClF3N3O2S
Molecular Weight369.80 g/mol
Exact Mass369.05
IUPAC Name5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1cc(S(=O)(=O)N2CCCC(N)C2)ccc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2S.ClH/c14-13(15,16)12-4-3-11(6-9(12)7-17)22(20,21)19-5-1-2-10(18)8-19;/h3-4,6,10H,1-2,5,8,18H2;1H
InChIKeyPDEHHNJEBRKHPW-UHFFFAOYSA-N
XLogP2.11
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120998953
5-piperazin-1-ylsulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120999057
(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962514
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120999573
1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-3-amine;hydrochloride
CID 120706026
2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470
5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
3-(3-aminopiperidin-1-yl)sulfonyl-5-bromobenzonitrile
CID 119959465
5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 129369876
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline
CID 170459184
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The IUPAC name of 5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride (CID 120998766) is 5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride is Cl.N#Cc1cc(S(=O)(=O)N2CCCC(N)C2)ccc1C(F)(F)F.
What is the InChIKey of 5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is PDEHHNJEBRKHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S.ClH/c14-13(15,16)12-4-3-11(6-9(12)7-17)22(20,21)19-5-1-2-10(18)8-19;/h3-4,6,10H,1-2,5,8,18H2;1H.
What are the key properties of 5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride?
5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 369.80 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopiperidin-1-yl)sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 120998766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).