phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone

C20H23N3O4S — CID 97344616

IUPACphenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CC(S(=O)(=O)N2CC[C@@H](OCc3ccccn3)C2)C1
InChIInChI=1S/C20H23N3O4S/c24-20(16-6-2-1-3-7-16)22-13-19(14-22)28(25,26)23-11-9-18(12-23)27-15-17-8-4-5-10-21-17/h1-8,10,18-19H,9,11-15H2/t18-/m1/s1
InChIKeySHTRXBORSRPQOL-GOSISDBHSA-N
MW401.49 g/mol
LogP1.53
Rot. Bonds6

About phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone

phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone (PubChem CID 97344616) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone
PubChem CID97344616
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Namephenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CC(S(=O)(=O)N2CC[C@@H](OCc3ccccn3)C2)C1
InChIInChI=1S/C20H23N3O4S/c24-20(16-6-2-1-3-7-16)22-13-19(14-22)28(25,26)23-11-9-18(12-23)27-15-17-8-4-5-10-21-17/h1-8,10,18-19H,9,11-15H2/t18-/m1/s1
InChIKeySHTRXBORSRPQOL-GOSISDBHSA-N
XLogP1.53
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 133132232
[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91770782
2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxymethyl]pyridine
CID 71846469
[4-(benzimidazol-1-yl)phenyl]-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]methanone
CID 71850061
(3-ethoxypiperidin-1-yl)-[4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 71998730
2-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxymethyl]pyridine
CID 97018217
(3-pyrazol-1-ylphenyl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 96578119
1-[2-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl]ethanone
CID 91766002
[(3S)-3-(methylamino)piperidin-1-yl]-[4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 124575554
phenyl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97474956
[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 162633123
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 118775788

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone?
The IUPAC name of phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone (CID 97344616) is phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone.
What is the SMILES notation for phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone?
The canonical SMILES for phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone is O=C(c1ccccc1)N1CC(S(=O)(=O)N2CC[C@@H](OCc3ccccn3)C2)C1.
What is the InChIKey of phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone?
The InChIKey is SHTRXBORSRPQOL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-20(16-6-2-1-3-7-16)22-13-19(14-22)28(25,26)23-11-9-18(12-23)27-15-17-8-4-5-10-21-17/h1-8,10,18-19H,9,11-15H2/t18-/m1/s1.
What are the key properties of phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone?
phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone has a molecular weight of 401.49 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-[(3R)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]sulfonylazetidin-1-yl]methanone is sourced from PubChem (CID 97344616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).