4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile

C18H17N5O2S — CID 27210791

IUPAC4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC[C@H](n3nnc4ccccc43)C2)cc1
InChIInChI=1S/C18H17N5O2S/c19-12-14-7-9-16(10-8-14)26(24,25)22-11-3-4-15(13-22)23-18-6-2-1-5-17(18)20-21-23/h1-2,5-10,15H,3-4,11,13H2/t15-/m0/s1
InChIKeyJOGIJCLZRSCAFJ-HNNXBMFYSA-N
MW367.43 g/mol
LogP2.33
Rot. Bonds3

About 4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile

4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 27210791) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID27210791
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC[C@H](n3nnc4ccccc43)C2)cc1
InChIInChI=1S/C18H17N5O2S/c19-12-14-7-9-16(10-8-14)26(24,25)22-11-3-4-15(13-22)23-18-6-2-1-5-17(18)20-21-23/h1-2,5-10,15H,3-4,11,13H2/t15-/m0/s1
InChIKeyJOGIJCLZRSCAFJ-HNNXBMFYSA-N
XLogP2.33
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47006010
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 62536756
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile
CID 122258202
3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 94818098
4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
CID 131902475
benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 5132815
4-[(3S)-3-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 67348810
4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 65449200
4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369390

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile (CID 27210791) is 4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC[C@H](n3nnc4ccccc43)C2)cc1.
What is the InChIKey of 4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is JOGIJCLZRSCAFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c19-12-14-7-9-16(10-8-14)26(24,25)22-11-3-4-15(13-22)23-18-6-2-1-5-17(18)20-21-23/h1-2,5-10,15H,3-4,11,13H2/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 367.43 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(benzotriazol-1-yl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 27210791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).