(4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

C18H27NO3S — CID 124829077

IUPAC(4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESCc1cccc(S(=O)(=O)CCCN2CC[C@@H]3OCCC[C@H]3C2)c1
InChIInChI=1S/C18H27NO3S/c1-15-5-2-7-17(13-15)23(20,21)12-4-9-19-10-8-18-16(14-19)6-3-11-22-18/h2,5,7,13,16,18H,3-4,6,8-12,14H2,1H3/t16-,18-/m0/s1
InChIKeyOBTFLDKGXBAKBH-WMZOPIPTSA-N
MW337.48 g/mol
LogP2.66
Rot. Bonds5

About (4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

(4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (PubChem CID 124829077) has the molecular formula C18H27NO3S and a molecular weight of 337.48 g/mol. Its IUPAC name is (4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID124829077
Molecular FormulaC18H27NO3S
Molecular Weight337.48 g/mol
Exact Mass337.17
IUPAC Name(4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESCc1cccc(S(=O)(=O)CCCN2CC[C@@H]3OCCC[C@H]3C2)c1
InChIInChI=1S/C18H27NO3S/c1-15-5-2-7-17(13-15)23(20,21)12-4-9-19-10-8-18-16(14-19)6-3-11-22-18/h2,5,7,13,16,18H,3-4,6,8-12,14H2,1H3/t16-,18-/m0/s1
InChIKeyOBTFLDKGXBAKBH-WMZOPIPTSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,7aS)-4-methyl-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 129446345
1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine
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N-[2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)ethyl]methanesulfonamide
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CID 71915085
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CID 21272204
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CID 84599875
1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane
CID 55922029
3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine
CID 64675077
2-cyclopropyl-1-(3-methylphenyl)sulfonylpyrrolidine
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2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]oxan-4-amine
CID 128847076
2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11175949
[(2R)-4-(3-methylphenyl)sulfonylmorpholin-2-yl]methanamine
CID 42252952

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (CID 124829077) is (4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is Cc1cccc(S(=O)(=O)CCCN2CC[C@@H]3OCCC[C@H]3C2)c1.
What is the InChIKey of (4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The InChIKey is OBTFLDKGXBAKBH-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-15-5-2-7-17(13-15)23(20,21)12-4-9-19-10-8-18-16(14-19)6-3-11-22-18/h2,5,7,13,16,18H,3-4,6,8-12,14H2,1H3/t16-,18-/m0/s1.
What are the key properties of (4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
(4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine has a molecular weight of 337.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[3-(3-methylphenyl)sulfonylpropyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 124829077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).