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

C16H24N2O3S — CID 166255301

IUPAC(3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCOCc1cccc(S(=O)(=O)N2CC[C@@H]3CCN(C)C[C@@H]32)c1
InChIInChI=1S/C16H24N2O3S/c1-17-8-6-14-7-9-18(16(14)11-17)22(19,20)15-5-3-4-13(10-15)12-21-2/h3-5,10,14,16H,6-9,11-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyYPKWRYPJSPYKMK-HOCLYGCPSA-N
MW324.45 g/mol
LogP1.55
Rot. Bonds4

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

(3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (PubChem CID 166255301) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name(3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
PubChem CID166255301
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCOCc1cccc(S(=O)(=O)N2CC[C@@H]3CCN(C)C[C@@H]32)c1
InChIInChI=1S/C16H24N2O3S/c1-17-8-6-14-7-9-18(16(14)11-17)22(19,20)15-5-3-4-13(10-15)12-21-2/h3-5,10,14,16H,6-9,11-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyYPKWRYPJSPYKMK-HOCLYGCPSA-N
XLogP1.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230
1-[1-[3-(methoxymethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977844
(3R)-1-[3-(methoxymethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 136580990
(2S,3S)-1-[3-(methoxymethyl)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105060
3-(methoxymethyl)-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62655260
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)phenol
CID 82751077
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911
3-[1-[3-(methoxymethyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992775
4-[[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 99842500
2-cyclopropyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110871844
3-(methoxymethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610673
(2R)-2-methyl-1-[3-(propan-2-yloxymethyl)phenyl]sulfonylpiperidine
CID 95756864

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The IUPAC name of (3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (CID 166255301) is (3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for (3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for (3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is COCc1cccc(S(=O)(=O)N2CC[C@@H]3CCN(C)C[C@@H]32)c1.
What is the InChIKey of (3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The InChIKey is YPKWRYPJSPYKMK-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-17-8-6-14-7-9-18(16(14)11-17)22(19,20)15-5-3-4-13(10-15)12-21-2/h3-5,10,14,16H,6-9,11-12H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
(3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine has a molecular weight of 324.45 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-[3-(methoxymethyl)phenyl]sulfonyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 166255301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).