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

C16H22BrNO3S — CID 110157070

IUPAC(4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine
SMILESCC1(C)CC[C@H]2CN(S(=O)(=O)c3ccc(Br)cc3)CC[C@H]2O1
InChIInChI=1S/C16H22BrNO3S/c1-16(2)9-7-12-11-18(10-8-15(12)21-16)22(19,20)14-5-3-13(17)4-6-14/h3-6,12,15H,7-11H2,1-2H3/t12-,15+/m0/s1
InChIKeyWKKAFYDUTMLSDF-SWLSCSKDSA-N
MW388.33 g/mol
LogP3.42
Rot. Bonds2

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

(4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine (PubChem CID 110157070) has the molecular formula C16H22BrNO3S and a molecular weight of 388.33 g/mol. Its IUPAC name is (4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine
PubChem CID110157070
Molecular FormulaC16H22BrNO3S
Molecular Weight388.33 g/mol
Exact Mass387.05
IUPAC Name(4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine
SMILESCC1(C)CC[C@H]2CN(S(=O)(=O)c3ccc(Br)cc3)CC[C@H]2O1
InChIInChI=1S/C16H22BrNO3S/c1-16(2)9-7-12-11-18(10-8-15(12)21-16)22(19,20)14-5-3-13(17)4-6-14/h3-6,12,15H,7-11H2,1-2H3/t12-,15+/m0/s1
InChIKeyWKKAFYDUTMLSDF-SWLSCSKDSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 80675386
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1-(4-bromophenyl)sulfonyl-4-methylpiperidine
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1-(4-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63175057
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine
CID 122530637
1-[1-(4-bromophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977924
[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605295
1-(4-bromophenyl)sulfonyl-4-[(oxetan-3-ylamino)methyl]piperidin-4-ol
CID 69082826
(1S,5R)-3-(4-bromophenyl)sulfonyl-1-methyl-3-azabicyclo[3.1.0]hexane
CID 154868510
5-(4-bromophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211809
1-(4-bromophenyl)sulfonylpiperidine-4-carboxylic acid
CID 737843
1-(4-bromophenyl)sulfonyl-4-ethoxypiperidine
CID 61217397

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine (CID 110157070) is (4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine is CC1(C)CC[C@H]2CN(S(=O)(=O)c3ccc(Br)cc3)CC[C@H]2O1.
What is the InChIKey of (4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine?
The InChIKey is WKKAFYDUTMLSDF-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H22BrNO3S/c1-16(2)9-7-12-11-18(10-8-15(12)21-16)22(19,20)14-5-3-13(17)4-6-14/h3-6,12,15H,7-11H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine?
(4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine has a molecular weight of 388.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 110157070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).