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

C22H25NO5S — CID 98226474

IUPAC(1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc2c(c1)O[C@@]1(C)C[C@H]2[C@@H](S(=O)(=O)c2ccc(C(C)C)cc2)C(=O)N1
InChIInChI=1S/C22H25NO5S/c1-13(2)14-5-8-16(9-6-14)29(25,26)20-18-12-22(3,23-21(20)24)28-19-11-15(27-4)7-10-17(18)19/h5-11,13,18,20H,12H2,1-4H3,(H,23,24)/t18-,20-,22+/m1/s1
InChIKeyQZSMVAMTVKPMEF-UZKOGDIHSA-N
MW415.51 g/mol
LogP3.37
Rot. Bonds4

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

(1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98226474) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is (1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID98226474
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name(1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc2c(c1)O[C@@]1(C)C[C@H]2[C@@H](S(=O)(=O)c2ccc(C(C)C)cc2)C(=O)N1
InChIInChI=1S/C22H25NO5S/c1-13(2)14-5-8-16(9-6-14)29(25,26)20-18-12-22(3,23-21(20)24)28-19-11-15(27-4)7-10-17(18)19/h5-11,13,18,20H,12H2,1-4H3,(H,23,24)/t18-,20-,22+/m1/s1
InChIKeyQZSMVAMTVKPMEF-UZKOGDIHSA-N
XLogP3.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S,12R)-12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 99729910
(1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98149087
(1S,9S,12S)-4-methoxy-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51460614
9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 12006018
(1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 51460619
4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18559634
12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 18559822
(1S,9S,12S)-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 7184696
5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 23602593
(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
(1R,9S)-12-acetyl-4-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 6989626
4-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18559681

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98226474) is (1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-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,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1ccc2c(c1)O[C@@]1(C)C[C@H]2[C@@H](S(=O)(=O)c2ccc(C(C)C)cc2)C(=O)N1.
What is the InChIKey of (1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is QZSMVAMTVKPMEF-UZKOGDIHSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-13(2)14-5-8-16(9-6-14)29(25,26)20-18-12-22(3,23-21(20)24)28-19-11-15(27-4)7-10-17(18)19/h5-11,13,18,20H,12H2,1-4H3,(H,23,24)/t18-,20-,22+/m1/s1.
What are the key properties of (1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 415.51 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12R)-5-methoxy-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 98226474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).