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

C19H23N3O3S — CID 156610470

IUPAC13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCCc1ccc(S(=O)(=O)N2C3CCC2Cc2c(nc(C)[nH]c2=O)C3)cc1
InChIInChI=1S/C19H23N3O3S/c1-3-13-4-8-16(9-5-13)26(24,25)22-14-6-7-15(22)11-18-17(10-14)19(23)21-12(2)20-18/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3,(H,20,21,23)
InChIKeyKIWDXVVJQTWQCW-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.96
Rot. Bonds3

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

13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 156610470) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID156610470
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCCc1ccc(S(=O)(=O)N2C3CCC2Cc2c(nc(C)[nH]c2=O)C3)cc1
InChIInChI=1S/C19H23N3O3S/c1-3-13-4-8-16(9-5-13)26(24,25)22-14-6-7-15(22)11-18-17(10-14)19(23)21-12(2)20-18/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3,(H,20,21,23)
InChIKeyKIWDXVVJQTWQCW-UHFFFAOYSA-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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Related Compounds

Rel-(6R,9S)-11-[(2-ethylphenyl)sulfonyl]-2-methyl-5,6,7,8,9,10-hexahydro-6,9-epiminocycloocta[D]pyrimidin-4(3H)-one
CID 137256782
(1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 137256812
13-[(4-Fluorophenyl)sulfonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.0~3,8~]trideca-3(8),4-dien-7-one
CID 137256759
Rel-(6R,9S)-11-[(2,4-difluorophenyl)sulfonyl]-2-methyl-5,6,7,8,9,10-hexahydro-6,9-epiminocycloocta[D]pyrimidin-4(3H)-one
CID 137256767
1'-[(5-fluoro-2-methylphenyl)sulfonyl]-2-methyl-5,6-dihydrospiro[cyclopenta[d]pyrimidine-7,3'-piperidin]-4(3H)-one
CID 154565237
1'-[(2-fluorophenyl)sulfonyl]-2-methyl-5,6-dihydrospiro[cyclopenta[d]pyrimidine-7,4'-piperidin]-4(3H)-one
CID 155510143
13-(2,4-Difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 156610454
13-(4-Fluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 156610512
N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 130460986
N,N-diethyl-3-methyl-1-oxo-5,6-dihydro-2H-benzo[f]quinazoline-9-sulfonamide
CID 135838193
2-(2-methyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(4-methylphenyl)sulfonylacetamide
CID 7748055
1-(2-Propan-2-ylimino-1-pyridinyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 133786317

Frequently Asked Questions

What is the IUPAC name of 13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of 13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 156610470) is 13-(4-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 13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for 13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is CCc1ccc(S(=O)(=O)N2C3CCC2Cc2c(nc(C)[nH]c2=O)C3)cc1.
What is the InChIKey of 13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is KIWDXVVJQTWQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-3-13-4-8-16(9-5-13)26(24,25)22-14-6-7-15(22)11-18-17(10-14)19(23)21-12(2)20-18/h4-5,8-9,14-15H,3,6-7,10-11H2,1-2H3,(H,20,21,23).
What are the key properties of 13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
13-(4-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 13-(4-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 156610470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).