(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane

C14H19NO4S2 — CID 97417329

IUPAC(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCS(=O)(=O)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C14H19NO4S2/c1-20(16,17)15-11-7-8-12(15)10-14(9-11)21(18,19)13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3/t11-,12+,14?
InChIKeyYEOIPIZLLWQEBS-ONXXMXGDSA-N
MW329.44 g/mol
LogP1.42
Rot. Bonds3

About (1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane

(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 97417329) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID97417329
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
SMILESCS(=O)(=O)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C14H19NO4S2/c1-20(16,17)15-11-7-8-12(15)10-14(9-11)21(18,19)13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3/t11-,12+,14?
InChIKeyYEOIPIZLLWQEBS-ONXXMXGDSA-N
XLogP1.42
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5R)-3-(benzenesulfonyl)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
CID 98193012
3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591648
1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone
CID 97415165
(1R,5S)-3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 97415162
methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
CID 71808995
(1R,5S)-3-(benzenesulfonyl)-8-(5-chloro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 97415167
3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591603
3-(benzenesulfonyl)-8-(2,5-difluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591601
3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
CID 121140192
(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
CID 90591450
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane (CID 97417329) is (1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane is CS(=O)(=O)N1[C@@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of (1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is YEOIPIZLLWQEBS-ONXXMXGDSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-20(16,17)15-11-7-8-12(15)10-14(9-11)21(18,19)13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3/t11-,12+,14?.
What are the key properties of (1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 329.44 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 97417329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).