1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C12H17ClN2O2S2 — CID 103100547

IUPAC1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1cc(S(=O)(=O)N2CCCC3CNCC32)sc1Cl
InChIInChI=1S/C12H17ClN2O2S2/c1-8-5-11(18-12(8)13)19(16,17)15-4-2-3-9-6-14-7-10(9)15/h5,9-10,14H,2-4,6-7H2,1H3
InChIKeyGEIYSMXYGHONSW-UHFFFAOYSA-N
MW320.87 g/mol
LogP2.08
Rot. Bonds2

About 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 103100547) has the molecular formula C12H17ClN2O2S2 and a molecular weight of 320.87 g/mol. Its IUPAC name is 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID103100547
Molecular FormulaC12H17ClN2O2S2
Molecular Weight320.87 g/mol
Exact Mass320.04
IUPAC Name1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1cc(S(=O)(=O)N2CCCC3CNCC32)sc1Cl
InChIInChI=1S/C12H17ClN2O2S2/c1-8-5-11(18-12(8)13)19(16,17)15-4-2-3-9-6-14-7-10(9)15/h5,9-10,14H,2-4,6-7H2,1H3
InChIKeyGEIYSMXYGHONSW-UHFFFAOYSA-N
XLogP2.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.87
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-pyrrolidin-2-ylpyrrolidine
CID 103100390
(3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120714104
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 103100348
1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120712181
3-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 103100200
methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
CID 103100590
1-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680710
(3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597542
(3S)-1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-3-amine
CID 103100505
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680713
1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680791
4-[[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]sulfonyl]-5-methyl-1,2-oxazol-3-amine
CID 128845773

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 103100547) is 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1cc(S(=O)(=O)N2CCCC3CNCC32)sc1Cl.
What is the InChIKey of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is GEIYSMXYGHONSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S2/c1-8-5-11(18-12(8)13)19(16,17)15-4-2-3-9-6-14-7-10(9)15/h5,9-10,14H,2-4,6-7H2,1H3.
What are the key properties of 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 320.87 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 103100547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).