1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one

C23H26BrNO4S — CID 90591396

IUPAC1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
SMILESCOc1ccc(Br)cc1CCC(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C23H26BrNO4S/c1-29-22-11-8-17(24)13-16(22)7-12-23(26)25-18-9-10-19(25)15-21(14-18)30(27,28)20-5-3-2-4-6-20/h2-6,8,11,13,18-19,21H,7,9-10,12,14-15H2,1H3
InChIKeyGLVYEWZKMOGZSU-UHFFFAOYSA-N
MW492.44 g/mol
LogP4.39
Rot. Bonds6

About 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one

1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one (PubChem CID 90591396) has the molecular formula C23H26BrNO4S and a molecular weight of 492.44 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
PubChem CID90591396
Molecular FormulaC23H26BrNO4S
Molecular Weight492.44 g/mol
Exact Mass491.08
IUPAC Name1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
SMILESCOc1ccc(Br)cc1CCC(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C23H26BrNO4S/c1-29-22-11-8-17(24)13-16(22)7-12-23(26)25-18-9-10-19(25)15-21(14-18)30(27,28)20-5-3-2-4-6-20/h2-6,8,11,13,18-19,21H,7,9-10,12,14-15H2,1H3
InChIKeyGLVYEWZKMOGZSU-UHFFFAOYSA-N
XLogP4.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)piperidin-1-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one
CID 90589247
3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586402
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one
CID 90586676
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone
CID 90591334
3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 129373865
1-[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-thiophen-2-ylethanone
CID 98193102
1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one
CID 90590801
2-[4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90591485
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178581
1-[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 45268762
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90591349

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one (CID 90591396) is 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one is COc1ccc(Br)cc1CCC(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one?
The InChIKey is GLVYEWZKMOGZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO4S/c1-29-22-11-8-17(24)13-16(22)7-12-23(26)25-18-9-10-19(25)15-21(14-18)30(27,28)20-5-3-2-4-6-20/h2-6,8,11,13,18-19,21H,7,9-10,12,14-15H2,1H3.
What are the key properties of 1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one?
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-bromo-2-methoxyphenyl)propan-1-one has a molecular weight of 492.44 g/mol, XLogP of 4.39, 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]-3-(5-bromo-2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 90591396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).