[3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

C16H22N2O4S — CID 72920384

IUPAC[3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCC3)c2)C1
InChIInChI=1S/C16H22N2O4S/c1-22-12-13-6-9-17(11-13)16(19)14-4-2-5-15(10-14)23(20,21)18-7-3-8-18/h2,4-5,10,13H,3,6-9,11-12H2,1H3
InChIKeySHHKIPCCCZYMSR-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.19
Rot. Bonds5

About [3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

[3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 72920384) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID72920384
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name[3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCC3)c2)C1
InChIInChI=1S/C16H22N2O4S/c1-22-12-13-6-9-17(11-13)16(19)14-4-2-5-15(10-14)23(20,21)18-7-3-8-18/h2,4-5,10,13H,3,6-9,11-12H2,1H3
InChIKeySHHKIPCCCZYMSR-UHFFFAOYSA-N
XLogP1.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azetidin-1-yl-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanone
CID 99938997
[3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone
CID 74246694
[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119647439
[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 119647438
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119638414
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide
CID 9395607
3-[(3R)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 97192562
1-[4-[3-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 18280417
(4-phenylpiperidin-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 24660134
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 9295928

Frequently Asked Questions

What is the IUPAC name of [3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 72920384) is [3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCC3)c2)C1.
What is the InChIKey of [3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SHHKIPCCCZYMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-22-12-13-6-9-17(11-13)16(19)14-4-2-5-15(10-14)23(20,21)18-7-3-8-18/h2,4-5,10,13H,3,6-9,11-12H2,1H3.
What are the key properties of [3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
[3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 338.43 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72920384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).