8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane

C19H29NO3S — CID 25192693

IUPAC8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane
SMILESCCOC1CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H29NO3S/c1-5-23-17-12-15-8-9-16(13-17)20(15)24(21,22)18-10-6-14(7-11-18)19(2,3)4/h6-7,10-11,15-17H,5,8-9,12-13H2,1-4H3
InChIKeyOOTODNOGRPZZSE-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.70
Rot. Bonds4

About 8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane

8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane (PubChem CID 25192693) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane
PubChem CID25192693
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane
SMILESCCOC1CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H29NO3S/c1-5-23-17-12-15-8-9-16(13-17)20(15)24(21,22)18-10-6-14(7-11-18)19(2,3)4/h6-7,10-11,15-17H,5,8-9,12-13H2,1-4H3
InChIKeyOOTODNOGRPZZSE-UHFFFAOYSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane (CID 25192693) is 8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane is CCOC1CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane?
The InChIKey is OOTODNOGRPZZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-5-23-17-12-15-8-9-16(13-17)20(15)24(21,22)18-10-6-14(7-11-18)19(2,3)4/h6-7,10-11,15-17H,5,8-9,12-13H2,1-4H3.
What are the key properties of 8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane?
8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane has a molecular weight of 351.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)sulfonyl-3-ethoxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 25192693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).