1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C24H37N3O3S — CID 162650734

IUPAC1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1C2CCCC1CC2)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C24H37N3O3S/c1-18(23(28)27-20-6-5-7-21(27)11-10-20)25-14-16-26(17-15-25)31(29,30)22-12-8-19(9-13-22)24(2,3)4/h8-9,12-13,18,20-21H,5-7,10-11,14-17H2,1-4H3
InChIKeyXNNNVDWPXPBOGS-UHFFFAOYSA-N
MW447.65 g/mol
LogP3.22
Rot. Bonds4

About 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one

1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 162650734) has the molecular formula C24H37N3O3S and a molecular weight of 447.65 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID162650734
Molecular FormulaC24H37N3O3S
Molecular Weight447.65 g/mol
Exact Mass447.26
IUPAC Name1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1C2CCCC1CC2)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C24H37N3O3S/c1-18(23(28)27-20-6-5-7-21(27)11-10-20)25-14-16-26(17-15-25)31(29,30)22-12-8-19(9-13-22)24(2,3)4/h8-9,12-13,18,20-21H,5-7,10-11,14-17H2,1-4H3
InChIKeyXNNNVDWPXPBOGS-UHFFFAOYSA-N
XLogP3.22
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 162650734) is 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one is CC(C(=O)N1C2CCCC1CC2)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is XNNNVDWPXPBOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3S/c1-18(23(28)27-20-6-5-7-21(27)11-10-20)25-14-16-26(17-15-25)31(29,30)22-12-8-19(9-13-22)24(2,3)4/h8-9,12-13,18,20-21H,5-7,10-11,14-17H2,1-4H3.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 447.65 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-8-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 162650734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).