(1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C21H25N3O4S — CID 137256812

IUPAC(1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O4S/c1-2-19-22-18-13-15-9-8-14(12-17(18)21(26)23-19)24(15)20(25)10-11-29(27,28)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,22,23,26)/t14-,15+/m1/s1
InChIKeyGNGDMGWLKCAARQ-CABCVRRESA-N
MW415.52 g/mol
LogP1.65
Rot. Bonds5

About (1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 137256812) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID137256812
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name(1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O4S/c1-2-19-22-18-13-15-9-8-14(12-17(18)21(26)23-19)24(15)20(25)10-11-29(27,28)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,22,23,26)/t14-,15+/m1/s1
InChIKeyGNGDMGWLKCAARQ-CABCVRRESA-N
XLogP1.65
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one with MolForge

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Related Compounds

2-methyl-6-[3-(phenylsulfonyl)propanoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136998398
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-ethylphenyl)sulfonyl]-2-methyl-5,6,7,8,9,10-hexahydro-6,9-epiminocycloocta[D]pyrimidin-4(3H)-one
CID 137256782
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
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
6-(benzenesulfonyl)-2-pentyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136337860
4-ethyl-2-[(2S)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 135963660
4-ethyl-2-[(2R)-1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 135963661
4-ethyl-2-[1-[3-(4-methylphenyl)sulfonylpropanoyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 136253644
(1S,10R)-5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136763893
5-Methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816202

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (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) is (1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-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-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is CCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1C(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is GNGDMGWLKCAARQ-CABCVRRESA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-2-19-22-18-13-15-9-8-14(12-17(18)21(26)23-19)24(15)20(25)10-11-29(27,28)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,22,23,26)/t14-,15+/m1/s1.
What are the key properties of (1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 415.52 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-13-[3-(benzenesulfonyl)propanoyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 137256812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).