(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane

C21H32N2O2S — CID 46880554

IUPAC(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N3C2CCCC2)cc1
InChIInChI=1S/C21H32N2O2S/c1-21(2,3)16-8-12-20(13-9-16)26(24,25)22-14-18-10-11-19(15-22)23(18)17-6-4-5-7-17/h8-9,12-13,17-19H,4-7,10-11,14-15H2,1-3H3/t18-,19+
InChIKeyMGJPRRTVLNDLQA-KDURUIRLSA-N
MW376.57 g/mol
LogP3.76
Rot. Bonds3

About (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane

(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 46880554) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID46880554
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N3C2CCCC2)cc1
InChIInChI=1S/C21H32N2O2S/c1-21(2,3)16-8-12-20(13-9-16)26(24,25)22-14-18-10-11-19(15-22)23(18)17-6-4-5-7-17/h8-9,12-13,17-19H,4-7,10-11,14-15H2,1-3H3/t18-,19+
InChIKeyMGJPRRTVLNDLQA-KDURUIRLSA-N
XLogP3.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane
CID 123654369
(3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine
CID 95326111
4-(4-tert-butylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 91029877
1-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-4-cyclopropyltriazole
CID 121190319
tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 159699975
1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine
CID 1459965
(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 46880557
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
CID 121197737
(1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125422
8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 25192695

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane (CID 46880554) is (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane is CC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N3C2CCCC2)cc1.
What is the InChIKey of (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is MGJPRRTVLNDLQA-KDURUIRLSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-21(2,3)16-8-12-20(13-9-16)26(24,25)22-14-18-10-11-19(15-22)23(18)17-6-4-5-7-17/h8-9,12-13,17-19H,4-7,10-11,14-15H2,1-3H3/t18-,19+.
What are the key properties of (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane?
(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 376.57 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 46880554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).