(4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C16H22ClNO4S — CID 97363157

IUPAC(4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCOC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)c1ccccc1Cl)C2
InChIInChI=1S/C16H22ClNO4S/c1-21-12-16-8-4-10-22-15(16)7-9-18(11-16)23(19,20)14-6-3-2-5-13(14)17/h2-3,5-6,15H,4,7-12H2,1H3/t15-,16-/m1/s1
InChIKeyNMULZNBOMVHQDI-HZPDHXFCSA-N
MW359.88 g/mol
LogP2.55
Rot. Bonds4

About (4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97363157) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is (4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97363157
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Name(4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCOC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)c1ccccc1Cl)C2
InChIInChI=1S/C16H22ClNO4S/c1-21-12-16-8-4-10-22-15(16)7-9-18(11-16)23(19,20)14-6-3-2-5-13(14)17/h2-3,5-6,15H,4,7-12H2,1H3/t15-,16-/m1/s1
InChIKeyNMULZNBOMVHQDI-HZPDHXFCSA-N
XLogP2.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

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Related Compounds

6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131644998
(3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124808067
6-ethylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657842
1-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 131648583
6-cyclopropylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657577
(4aS,8aS)-6-cyclopropylsulfonyl-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519805
1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
CID 97363197
(4aS,8aR)-6-methylsulfonyl-4a-(pyridin-2-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810773
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-2-ylmethanone
CID 131648914
(4aS,8aS)-6-(1-methylimidazol-4-yl)sulfonyl-4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364434
[(3S)-1-(2-chlorophenyl)sulfonyl-3-ethylpiperidin-3-yl]methanol
CID 97133385
N,N-dimethyl-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide
CID 131648028

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97363157) is (4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is COC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)c1ccccc1Cl)C2.
What is the InChIKey of (4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is NMULZNBOMVHQDI-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H22ClNO4S/c1-21-12-16-8-4-10-22-15(16)7-9-18(11-16)23(19,20)14-6-3-2-5-13(14)17/h2-3,5-6,15H,4,7-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of (4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 359.88 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97363157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).