(1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C22H25NO4S — CID 100887133

IUPAC(1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC(C)c1ccc(S(=O)(=O)[C@H]2C(=O)N(C)[C@@]3(C)C[C@H]2c2ccccc2O3)cc1
InChIInChI=1S/C22H25NO4S/c1-14(2)15-9-11-16(12-10-15)28(25,26)20-18-13-22(3,23(4)21(20)24)27-19-8-6-5-7-17(18)19/h5-12,14,18,20H,13H2,1-4H3/t18-,20+,22+/m0/s1
InChIKeyDZCZSEYXINWYBT-CZTZKLFOSA-N
MW399.51 g/mol
LogP3.71
Rot. Bonds3

About (1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

(1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 100887133) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name(1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID100887133
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC(C)c1ccc(S(=O)(=O)[C@H]2C(=O)N(C)[C@@]3(C)C[C@H]2c2ccccc2O3)cc1
InChIInChI=1S/C22H25NO4S/c1-14(2)15-9-11-16(12-10-15)28(25,26)20-18-13-22(3,23(4)21(20)24)27-19-8-6-5-7-17(18)19/h5-12,14,18,20H,13H2,1-4H3/t18-,20+,22+/m0/s1
InChIKeyDZCZSEYXINWYBT-CZTZKLFOSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one with MolForge

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Related Compounds

9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 12006048
(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
(1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 99844358
(1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 100880663
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
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,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 124772320
(1R,9S,10R,17R)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 124772321
(1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 50897916
12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6617370
methyl (1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 98118641
9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 12006018

Frequently Asked Questions

What is the IUPAC name of (1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of (1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 100887133) is (1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for (1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for (1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CC(C)c1ccc(S(=O)(=O)[C@H]2C(=O)N(C)[C@@]3(C)C[C@H]2c2ccccc2O3)cc1.
What is the InChIKey of (1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is DZCZSEYXINWYBT-CZTZKLFOSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-14(2)15-9-11-16(12-10-15)28(25,26)20-18-13-22(3,23(4)21(20)24)27-19-8-6-5-7-17(18)19/h5-12,14,18,20H,13H2,1-4H3/t18-,20+,22+/m0/s1.
What are the key properties of (1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
(1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 399.51 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 100887133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).