(2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one

C19H18N2O4S — CID 11210911

IUPAC(2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4[C@H]4O[C@H]4N3C(=O)[C@@H]2C)cc1
InChIInChI=1S/C19H18N2O4S/c1-11-7-9-13(10-8-11)26(23,24)21-12(2)18(22)20-17(21)15-6-4-3-5-14(15)16-19(20)25-16/h3-10,12,16-17,19H,1-2H3/t12-,16+,17+,19+/m0/s1
InChIKeyQEJQSKQVOYPQQQ-ZHCSWWCTSA-N
MW370.43 g/mol
LogP2.33
Rot. Bonds2

About (2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one

(2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one (PubChem CID 11210911) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is (2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one.

Molecular Properties

Compound Name(2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one
PubChem CID11210911
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name(2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4[C@H]4O[C@H]4N3C(=O)[C@@H]2C)cc1
InChIInChI=1S/C19H18N2O4S/c1-11-7-9-13(10-8-11)26(23,24)21-12(2)18(22)20-17(21)15-6-4-3-5-14(15)16-19(20)25-16/h3-10,12,16-17,19H,1-2H3/t12-,16+,17+,19+/m0/s1
InChIKeyQEJQSKQVOYPQQQ-ZHCSWWCTSA-N
XLogP2.33
TPSA70.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one?
The IUPAC name of (2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one (CID 11210911) is (2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one.
What is the SMILES notation for (2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one?
The canonical SMILES for (2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one is Cc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4[C@H]4O[C@H]4N3C(=O)[C@@H]2C)cc1.
What is the InChIKey of (2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one?
The InChIKey is QEJQSKQVOYPQQQ-ZHCSWWCTSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-11-7-9-13(10-8-11)26(23,24)21-12(2)18(22)20-17(21)15-6-4-3-5-14(15)16-19(20)25-16/h3-10,12,16-17,19H,1-2H3/t12-,16+,17+,19+/m0/s1.
What are the key properties of (2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one?
(2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one has a molecular weight of 370.43 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one is sourced from PubChem (CID 11210911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).