(1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C20H20BrNO4S — CID 98148957

IUPAC(1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1C
InChIInChI=1S/C20H20BrNO4S/c1-11-4-6-14(8-12(11)2)27(24,25)18-16-10-20(3,22-19(18)23)26-17-7-5-13(21)9-15(16)17/h4-9,16,18H,10H2,1-3H3,(H,22,23)/t16-,18+,20+/m1/s1
InChIKeyULYLPVSVZUYLKA-KPFFTGBYSA-N
MW450.35 g/mol
LogP3.62
Rot. Bonds2

About (1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98148957) has the molecular formula C20H20BrNO4S and a molecular weight of 450.35 g/mol. Its IUPAC name is (1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID98148957
Molecular FormulaC20H20BrNO4S
Molecular Weight450.35 g/mol
Exact Mass449.03
IUPAC Name(1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1C
InChIInChI=1S/C20H20BrNO4S/c1-11-4-6-14(8-12(11)2)27(24,25)18-16-10-20(3,22-19(18)23)26-17-7-5-13(21)9-15(16)17/h4-9,16,18H,10H2,1-3H3,(H,22,23)/t16-,18+,20+/m1/s1
InChIKeyULYLPVSVZUYLKA-KPFFTGBYSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98148957) is (1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is Cc1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1C.
What is the InChIKey of (1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is ULYLPVSVZUYLKA-KPFFTGBYSA-N. The full InChI is InChI=1S/C20H20BrNO4S/c1-11-4-6-14(8-12(11)2)27(24,25)18-16-10-20(3,22-19(18)23)26-17-7-5-13(21)9-15(16)17/h4-9,16,18H,10H2,1-3H3,(H,22,23)/t16-,18+,20+/m1/s1.
What are the key properties of (1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 450.35 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 98148957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).