2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

C16H24N2O4S — CID 138043275

IUPAC2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCOc1cc(OC)cc(S(=O)(=O)N2CC3CCN(C)CC3C2)c1
InChIInChI=1S/C16H24N2O4S/c1-17-5-4-12-10-18(11-13(12)9-17)23(19,20)16-7-14(21-2)6-15(8-16)22-3/h6-8,12-13H,4-5,9-11H2,1-3H3
InChIKeyPISMFHGZZZCIGM-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.28
Rot. Bonds4

About 2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 138043275) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID138043275
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCOc1cc(OC)cc(S(=O)(=O)N2CC3CCN(C)CC3C2)c1
InChIInChI=1S/C16H24N2O4S/c1-17-5-4-12-10-18(11-13(12)9-17)23(19,20)16-7-14(21-2)6-15(8-16)22-3/h6-8,12-13H,4-5,9-11H2,1-3H3
InChIKeyPISMFHGZZZCIGM-UHFFFAOYSA-N
XLogP1.28
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665569
1-(3,5-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959410
3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989667
1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710916
1-(4-chlorophenyl)sulfonyl-3-[(3,5-dimethoxyphenyl)methoxy]piperidine
CID 46153744
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608
(3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid
CID 127258270
5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine
CID 80739096
3-(methoxymethyl)-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121092334
(1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 51596402
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline
CID 115558795

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of 2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (CID 138043275) is 2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is COc1cc(OC)cc(S(=O)(=O)N2CC3CCN(C)CC3C2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is PISMFHGZZZCIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-17-5-4-12-10-18(11-13(12)9-17)23(19,20)16-7-14(21-2)6-15(8-16)22-3/h6-8,12-13H,4-5,9-11H2,1-3H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 340.45 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)sulfonyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 138043275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).