phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone

C17H21N5O3S — CID 97344543

IUPACphenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CC(S(=O)(=O)N2CCC[C@H](n3cncn3)C2)C1
InChIInChI=1S/C17H21N5O3S/c23-17(14-5-2-1-3-6-14)20-10-16(11-20)26(24,25)21-8-4-7-15(9-21)22-13-18-12-19-22/h1-3,5-6,12-13,15-16H,4,7-11H2/t15-/m0/s1
InChIKeyKQWDJULKGQEJDM-HNNXBMFYSA-N
MW375.45 g/mol
LogP0.77
Rot. Bonds4

About phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone

phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone (PubChem CID 97344543) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone
PubChem CID97344543
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Namephenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CC(S(=O)(=O)N2CCC[C@H](n3cncn3)C2)C1
InChIInChI=1S/C17H21N5O3S/c23-17(14-5-2-1-3-6-14)20-10-16(11-20)26(24,25)21-8-4-7-15(9-21)22-13-18-12-19-22/h1-3,5-6,12-13,15-16H,4,7-11H2/t15-/m0/s1
InChIKeyKQWDJULKGQEJDM-HNNXBMFYSA-N
XLogP0.77
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl-[3-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone
CID 97344544
phenyl-(3-pyrrolidin-1-ylsulfonylpiperidin-1-yl)methanone
CID 75474346
2-phenyl-2-pyrrolidin-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 71878582
(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761368
2,3-dihydro-1H-inden-5-yl-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736385
[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840660
(3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine
CID 95326111
(2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105008
(3-morpholin-4-ylsulfonylpiperidin-1-yl)-phenylmethanone
CID 75473929
[(2R)-1-benzylpyrrolidin-2-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100837164
(2-cyclopentyloxyphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95764975
1-benzoylpiperidine-3-sulfonyl chloride
CID 75480400

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone?
The IUPAC name of phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone (CID 97344543) is phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone.
What is the SMILES notation for phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone?
The canonical SMILES for phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone is O=C(c1ccccc1)N1CC(S(=O)(=O)N2CCC[C@H](n3cncn3)C2)C1.
What is the InChIKey of phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone?
The InChIKey is KQWDJULKGQEJDM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c23-17(14-5-2-1-3-6-14)20-10-16(11-20)26(24,25)21-8-4-7-15(9-21)22-13-18-12-19-22/h1-3,5-6,12-13,15-16H,4,7-11H2/t15-/m0/s1.
What are the key properties of phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone?
phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone has a molecular weight of 375.45 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]sulfonylazetidin-1-yl]methanone is sourced from PubChem (CID 97344543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).