12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C19H20N2O5S — CID 163072690

IUPAC12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCOc1ccc(S(=O)(=O)N2CC3CC2C(=O)N(C)c2ccccc2O3)cc1
InChIInChI=1S/C19H20N2O5S/c1-20-16-5-3-4-6-18(16)26-14-11-17(19(20)22)21(12-14)27(23,24)15-9-7-13(25-2)8-10-15/h3-10,14,17H,11-12H2,1-2H3
InChIKeyRKIISWKTSFKRLS-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.88
Rot. Bonds3

About 12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 163072690) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID163072690
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCOc1ccc(S(=O)(=O)N2CC3CC2C(=O)N(C)c2ccccc2O3)cc1
InChIInChI=1S/C19H20N2O5S/c1-20-16-5-3-4-6-18(16)26-14-11-17(19(20)22)21(12-14)27(23,24)15-9-7-13(25-2)8-10-15/h3-10,14,17H,11-12H2,1-2H3
InChIKeyRKIISWKTSFKRLS-UHFFFAOYSA-N
XLogP1.88
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,11S)-12-(benzenesulfonyl)-9-(2-methoxyethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410162
2-[(1S,11S)-12-(benzenesulfonyl)-10-oxo-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-9-yl]acetic acid
CID 75410042
(1S,11S)-9-methyl-12-propan-2-yl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410327
(2S)-4-(4-methoxyphenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 94915313
(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 91735833
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
(2S)-4-(4-methoxyphenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 26008329
(1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410297
(1S,11S)-9-methyl-12-(pyrazine-2-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410139
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569575
(1S,11S)-12-methylsulfonyl-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410103
(1S,11S)-12-[(4-methoxyphenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410235

Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of 12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 163072690) is 12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for 12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for 12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is COc1ccc(S(=O)(=O)N2CC3CC2C(=O)N(C)c2ccccc2O3)cc1.
What is the InChIKey of 12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is RKIISWKTSFKRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-20-16-5-3-4-6-18(16)26-14-11-17(19(20)22)21(12-14)27(23,24)15-9-7-13(25-2)8-10-15/h3-10,14,17H,11-12H2,1-2H3.
What are the key properties of 12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 388.45 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyphenyl)sulfonyl-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 163072690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).