[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone

C24H24N2O3S — CID 90591472

IUPAC[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C24H24N2O3S/c27-24(18-8-10-19(11-9-18)25-14-4-5-15-25)26-20-12-13-21(26)17-23(16-20)30(28,29)22-6-2-1-3-7-22/h1-11,14-15,20-21,23H,12-13,16-17H2
InChIKeyNMOAEAMULGSOOR-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.09
Rot. Bonds4

About [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone

[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone (PubChem CID 90591472) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone
PubChem CID90591472
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C24H24N2O3S/c27-24(18-8-10-19(11-9-18)25-14-4-5-15-25)26-20-12-13-21(26)17-23(16-20)30(28,29)22-6-2-1-3-7-22/h1-11,14-15,20-21,23H,12-13,16-17H2
InChIKeyNMOAEAMULGSOOR-UHFFFAOYSA-N
XLogP4.09
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone (CID 90591472) is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone is O=C(c1ccc(-n2cccc2)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone?
The InChIKey is NMOAEAMULGSOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c27-24(18-8-10-19(11-9-18)25-14-4-5-15-25)26-20-12-13-21(26)17-23(16-20)30(28,29)22-6-2-1-3-7-22/h1-11,14-15,20-21,23H,12-13,16-17H2.
What are the key properties of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone?
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone has a molecular weight of 420.53 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 90591472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).