8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol

C18H27NO3S — CID 25192695

IUPAC8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC1(O)CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)13-5-9-16(10-6-13)23(21,22)19-14-7-8-15(19)12-18(4,20)11-14/h5-6,9-10,14-15,20H,7-8,11-12H2,1-4H3
InChIKeyCMHFYZGPGKKQOM-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.05
Rot. Bonds2

About 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol

8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 25192695) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID25192695
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC1(O)CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO3S/c1-17(2,3)13-5-9-16(10-6-13)23(21,22)19-14-7-8-15(19)12-18(4,20)11-14/h5-6,9-10,14-15,20H,7-8,11-12H2,1-4H3
InChIKeyCMHFYZGPGKKQOM-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 46880557
(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-3-(2-fluoro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 95799356
(1S,5R)-3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane
CID 46880554
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
1-tert-butyl-4-cyclopropylsulfonylbenzene
CID 117031985
(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2392292
1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
CID 167345359
4-(4-tert-butylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 91029877
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072240
1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine
CID 1459965
(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol
CID 10980184

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol (CID 25192695) is 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol is CC1(O)CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is CMHFYZGPGKKQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-17(2,3)13-5-9-16(10-6-13)23(21,22)19-14-7-8-15(19)12-18(4,20)11-14/h5-6,9-10,14-15,20H,7-8,11-12H2,1-4H3.
What are the key properties of 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 337.49 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 25192695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).