1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

C24H29NO3S2 — CID 90591349

IUPAC1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C24H29NO3S2/c1-17(2)29-21-12-8-18(9-13-21)14-24(26)25-19-10-11-20(25)16-23(15-19)30(27,28)22-6-4-3-5-7-22/h3-9,12-13,17,19-20,23H,10-11,14-16H2,1-2H3
InChIKeyCITNOLNKDCJNNM-UHFFFAOYSA-N
MW443.63 g/mol
LogP4.73
Rot. Bonds6

About 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 90591349) has the molecular formula C24H29NO3S2 and a molecular weight of 443.63 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID90591349
Molecular FormulaC24H29NO3S2
Molecular Weight443.63 g/mol
Exact Mass443.16
IUPAC Name1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C24H29NO3S2/c1-17(2)29-21-12-8-18(9-13-21)14-24(26)25-19-10-11-20(25)16-23(15-19)30(27,28)22-6-4-3-5-7-22/h3-9,12-13,17,19-20,23H,10-11,14-16H2,1-2H3
InChIKeyCITNOLNKDCJNNM-UHFFFAOYSA-N
XLogP4.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone with MolForge

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Related Compounds

1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 45268762
1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-thiophen-2-ylethanone
CID 98193102
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90585164
1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 129373830
1-[2-[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 97417310
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110804623
benzyl N-[2-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]carbamate
CID 98193021
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121021523
(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
CID 90591450
1-(2-benzyl-4-cyclopropylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90567225
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-bromofuran-2-yl)methanone
CID 97417324
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(tetrazol-1-yl)ethanone
CID 90591470

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 90591349) is 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(CC(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)cc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is CITNOLNKDCJNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3S2/c1-17(2)29-21-12-8-18(9-13-21)14-24(26)25-19-10-11-20(25)16-23(15-19)30(27,28)22-6-4-3-5-7-22/h3-9,12-13,17,19-20,23H,10-11,14-16H2,1-2H3.
What are the key properties of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 443.63 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 90591349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).