(1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C18H17BrN2O3S — CID 59268881

IUPAC(1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc(S(=O)(=O)N2C3CC(=O)C[C@H]2c2c(Br)cccc2C3)cn1
InChIInChI=1S/C18H17BrN2O3S/c1-11-5-6-15(10-20-11)25(23,24)21-13-7-12-3-2-4-16(19)18(12)17(21)9-14(22)8-13/h2-6,10,13,17H,7-9H2,1H3/t13?,17-/m0/s1
InChIKeyLYWFMUNAZJSHHR-RUINGEJQSA-N
MW421.32 g/mol
LogP3.17
Rot. Bonds2

About (1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 59268881) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is (1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID59268881
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name(1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc(S(=O)(=O)N2C3CC(=O)C[C@H]2c2c(Br)cccc2C3)cn1
InChIInChI=1S/C18H17BrN2O3S/c1-11-5-6-15(10-20-11)25(23,24)21-13-7-12-3-2-4-16(19)18(12)17(21)9-14(22)8-13/h2-6,10,13,17H,7-9H2,1H3/t13?,17-/m0/s1
InChIKeyLYWFMUNAZJSHHR-RUINGEJQSA-N
XLogP3.17
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Bromo-13-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 68526662
2-(2,5-Dibromophenyl)-1-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-2,3-dihydropyridin-4-one
CID 68526830
6-Cyclopropyl-13-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 68529914
(1S)-6-cyclopropyl-13-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 70835300
(1S)-3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 70836140
1-[1-(3-Bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-fluoro-2-pyridinyl)propan-1-one
CID 161945527
2-(2-Bromo-3-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
CID 71552684
2-(2-Bromo-6-fluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
CID 71552856
2-(2-Bromo-3,6-difluorophenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
CID 71552857
2-(2-Bromo-3-cyclopropylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydropyridin-4-one
CID 71552859
1-[1-(3,5-Dibromophenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one
CID 157132610
1-[1-(3-Bromo-5-methylphenyl)sulfonylpiperidin-4-yl]-3-(5-ethyl-2-pyridinyl)propan-1-one
CID 158416869

Frequently Asked Questions

What is the IUPAC name of (1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 59268881) is (1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is Cc1ccc(S(=O)(=O)N2C3CC(=O)C[C@H]2c2c(Br)cccc2C3)cn1.
What is the InChIKey of (1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is LYWFMUNAZJSHHR-RUINGEJQSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-11-5-6-15(10-20-11)25(23,24)21-13-7-12-3-2-4-16(19)18(12)17(21)9-14(22)8-13/h2-6,10,13,17H,7-9H2,1H3/t13?,17-/m0/s1.
What are the key properties of (1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 421.32 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-bromo-13-[(6-methyl-3-pyridinyl)sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 59268881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).