1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

C17H24N2O4S — CID 171143599

IUPAC1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCOCC12CN(C(C)=O)CCC1CN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C17H24N2O4S/c1-14(20)18-9-8-15-10-19(12-17(15,11-18)13-23-2)24(21,22)16-6-4-3-5-7-16/h3-7,15H,8-13H2,1-2H3
InChIKeyATLDDBSEFQEXHO-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.19
Rot. Bonds4

About 1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (PubChem CID 171143599) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
PubChem CID171143599
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
SMILESCOCC12CN(C(C)=O)CCC1CN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C17H24N2O4S/c1-14(20)18-9-8-15-10-19(12-17(15,11-18)13-23-2)24(21,22)16-6-4-3-5-7-16/h3-7,15H,8-13H2,1-2H3
InChIKeyATLDDBSEFQEXHO-UHFFFAOYSA-N
XLogP1.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 171142770
1-[8-(benzenesulfonyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97385294
1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
CID 110661935
methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate
CID 162634651
(3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97420502
1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
CID 97449128
1-[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 134077394
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
N-[1-(benzenesulfonyl)piperidin-4-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
CID 74233149
(8S)-2-(benzenesulfonyl)-8-(methoxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124796737
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120616987
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (CID 171143599) is 1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is COCC12CN(C(C)=O)CCC1CN(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
The InChIKey is ATLDDBSEFQEXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-14(20)18-9-8-15-10-19(12-17(15,11-18)13-23-2)24(21,22)16-6-4-3-5-7-16/h3-7,15H,8-13H2,1-2H3.
What are the key properties of 1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?
1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone has a molecular weight of 352.46 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)-3a-(methoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 171143599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).