4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide

C21H32N2O4S — CID 122255307

IUPAC4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
SMILESCOC1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H32N2O4S/c1-21(2,3)15-5-9-19(10-6-15)28(25,26)22-12-11-20(24)23-16-7-8-17(23)14-18(13-16)27-4/h5-6,9-10,16-18,22H,7-8,11-14H2,1-4H3
InChIKeyCGCGABDXENDUTG-UHFFFAOYSA-N
MW408.56 g/mol
LogP2.82
Rot. Bonds6

About 4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide

4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide (PubChem CID 122255307) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
PubChem CID122255307
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Name4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
SMILESCOC1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H32N2O4S/c1-21(2,3)15-5-9-19(10-6-15)28(25,26)22-12-11-20(24)23-16-7-8-17(23)14-18(13-16)27-4/h5-6,9-10,16-18,22H,7-8,11-14H2,1-4H3
InChIKeyCGCGABDXENDUTG-UHFFFAOYSA-N
XLogP2.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide (CID 122255307) is 4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide is COC1CC2CCC(C1)N2C(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide?
The InChIKey is CGCGABDXENDUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-21(2,3)15-5-9-19(10-6-15)28(25,26)22-12-11-20(24)23-16-7-8-17(23)14-18(13-16)27-4/h5-6,9-10,16-18,22H,7-8,11-14H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide?
4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide has a molecular weight of 408.56 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 122255307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).