(1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

C17H26N2O5S2 — CID 91634111

IUPAC(1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCS(=O)(=O)N1C[C@@H]2CN(S(=O)(=O)c3cccc(C)c3)C[C@H](C1)O2
InChIInChI=1S/C17H26N2O5S2/c1-3-4-8-25(20,21)18-10-15-12-19(13-16(11-18)24-15)26(22,23)17-7-5-6-14(2)9-17/h5-7,9,15-16H,3-4,8,10-13H2,1-2H3/t15-,16+
InChIKeyIRYSPKGPSYRYHI-IYBDPMFKSA-N
MW402.54 g/mol
LogP1.20
Rot. Bonds6

About (1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

(1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 91634111) has the molecular formula C17H26N2O5S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
PubChem CID91634111
Molecular FormulaC17H26N2O5S2
Molecular Weight402.54 g/mol
Exact Mass402.13
IUPAC Name(1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCS(=O)(=O)N1C[C@@H]2CN(S(=O)(=O)c3cccc(C)c3)C[C@H](C1)O2
InChIInChI=1S/C17H26N2O5S2/c1-3-4-8-25(20,21)18-10-15-12-19(13-16(11-18)24-15)26(22,23)17-7-5-6-14(2)9-17/h5-7,9,15-16H,3-4,8,10-13H2,1-2H3/t15-,16+
InChIKeyIRYSPKGPSYRYHI-IYBDPMFKSA-N
XLogP1.20
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane with MolForge

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Related Compounds

1-butylsulfonyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110819058
4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile
CID 53165002
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 95100544
1-butylsulfonyl-4-(3-chlorophenyl)sulfonylpiperazine
CID 51170108
(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164897
2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
CID 102938149
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
CID 53164909
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618229
2-benzyl-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
CID 110644224

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of (1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane (CID 91634111) is (1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane is CCCCS(=O)(=O)N1C[C@@H]2CN(S(=O)(=O)c3cccc(C)c3)C[C@H](C1)O2.
What is the InChIKey of (1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is IRYSPKGPSYRYHI-IYBDPMFKSA-N. The full InChI is InChI=1S/C17H26N2O5S2/c1-3-4-8-25(20,21)18-10-15-12-19(13-16(11-18)24-15)26(22,23)17-7-5-6-14(2)9-17/h5-7,9,15-16H,3-4,8,10-13H2,1-2H3/t15-,16+.
What are the key properties of (1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
(1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 402.54 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-butylsulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 91634111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).