(1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C19H23N3O3S — CID 137256782

IUPAC(1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCCc1ccccc1S(=O)(=O)N1[C@@H]2CC[C@H]1Cc1nc(C)[nH]c(=O)c1C2
InChIInChI=1S/C19H23N3O3S/c1-3-13-6-4-5-7-18(13)26(24,25)22-14-8-9-15(22)11-17-16(10-14)19(23)21-12(2)20-17/h4-7,14-15H,3,8-11H2,1-2H3,(H,20,21,23)/t14-,15+/m1/s1
InChIKeyUKJSIOSCPZSUDK-CABCVRRESA-N
MW373.48 g/mol
LogP1.96
Rot. Bonds3

About (1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 137256782) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID137256782
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name(1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCCc1ccccc1S(=O)(=O)N1[C@@H]2CC[C@H]1Cc1nc(C)[nH]c(=O)c1C2
InChIInChI=1S/C19H23N3O3S/c1-3-13-6-4-5-7-18(13)26(24,25)22-14-8-9-15(22)11-17-16(10-14)19(23)21-12(2)20-17/h4-7,14-15H,3,8-11H2,1-2H3,(H,20,21,23)/t14-,15+/m1/s1
InChIKeyUKJSIOSCPZSUDK-CABCVRRESA-N
XLogP1.96
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 137256782) is (1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for (1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is CCc1ccccc1S(=O)(=O)N1[C@@H]2CC[C@H]1Cc1nc(C)[nH]c(=O)c1C2.
What is the InChIKey of (1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is UKJSIOSCPZSUDK-CABCVRRESA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-3-13-6-4-5-7-18(13)26(24,25)22-14-8-9-15(22)11-17-16(10-14)19(23)21-12(2)20-17/h4-7,14-15H,3,8-11H2,1-2H3,(H,20,21,23)/t14-,15+/m1/s1.
What are the key properties of (1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 373.48 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-13-(2-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 137256782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).