[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone

C20H20ClNO3S — CID 71808943

IUPAC[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H20ClNO3S/c21-15-8-6-14(7-9-15)20(23)22-16-10-11-17(22)13-19(12-16)26(24,25)18-4-2-1-3-5-18/h1-9,16-17,19H,10-13H2
InChIKeyHFSZEMJMVNSPBC-UHFFFAOYSA-N
MW389.90 g/mol
LogP3.95
Rot. Bonds3

About [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone

[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone (PubChem CID 71808943) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone
PubChem CID71808943
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H20ClNO3S/c21-15-8-6-14(7-9-15)20(23)22-16-10-11-17(22)13-19(12-16)26(24,25)18-4-2-1-3-5-18/h1-9,16-17,19H,10-13H2
InChIKeyHFSZEMJMVNSPBC-UHFFFAOYSA-N
XLogP3.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone (CID 71808943) is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone?
The InChIKey is HFSZEMJMVNSPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c21-15-8-6-14(7-9-15)20(23)22-16-10-11-17(22)13-19(12-16)26(24,25)18-4-2-1-3-5-18/h1-9,16-17,19H,10-13H2.
What are the key properties of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone?
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone has a molecular weight of 389.90 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 71808943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).