(2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

C23H24F3N3O5S — CID 67268116

IUPAC(2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#C[C@H](Cc1ccc(S(=O)(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3O3S.C2HF3O2/c22-15-17(24-21(25)20-8-4-5-13-23-20)14-16-9-11-19(12-10-16)28(26,27)18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-3,6-7,9-12,17,20,23H,4-5,8,13-14H2,(H,24,25);(H,6,7)/t17-,20-;/m0./s1
InChIKeyDTEMOYYPJOOFLI-ZHXLSBKVSA-N
MW511.52 g/mol
LogP2.85
Rot. Bonds6

About (2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67268116) has the molecular formula C23H24F3N3O5S and a molecular weight of 511.52 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67268116
Molecular FormulaC23H24F3N3O5S
Molecular Weight511.52 g/mol
Exact Mass511.14
IUPAC Name(2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#C[C@H](Cc1ccc(S(=O)(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N3O3S.C2HF3O2/c22-15-17(24-21(25)20-8-4-5-13-23-20)14-16-9-11-19(12-10-16)28(26,27)18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-3,6-7,9-12,17,20,23H,4-5,8,13-14H2,(H,24,25);(H,6,7)/t17-,20-;/m0./s1
InChIKeyDTEMOYYPJOOFLI-ZHXLSBKVSA-N
XLogP2.85
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfonyl)phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 42640979
(2S)-N-[(1S)-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 42623412
N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]cyclohexanecarboxamide
CID 58392847
(2S)-N-[(1S)-2-[4-[3-[amino(methylsulfonyl)methyl]phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055007
(2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268127
(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 42641559
(2S)-N-[(1S)-1-cyano-2-[4-(4-hydroxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641891
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 67269258
(2S)-N-[(1S)-1-cyano-2-[4-(4-fluoro-2-phenylmethoxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642002
(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 42642000
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268100

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67268116) is (2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is N#C[C@H](Cc1ccc(S(=O)(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DTEMOYYPJOOFLI-ZHXLSBKVSA-N. The full InChI is InChI=1S/C21H23N3O3S.C2HF3O2/c22-15-17(24-21(25)20-8-4-5-13-23-20)14-16-9-11-19(12-10-16)28(26,27)18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-3,6-7,9-12,17,20,23H,4-5,8,13-14H2,(H,24,25);(H,6,7)/t17-,20-;/m0./s1.
What are the key properties of (2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 511.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[4-(benzenesulfonyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67268116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).