5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C18H14N4O3S — CID 661265

IUPAC5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1/c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1C
InChIInChI=1S/C18H14N4O3S/c1-21-16(19)14(26(24,25)12-7-3-2-4-8-12)11-13-17(21)20-15-9-5-6-10-22(15)18(13)23/h2-11,19H,1H3/b19-16-
InChIKeyZDLOZPHNCCMMRC-MNDPQUGUSA-N
MW366.40 g/mol
LogP1.50
Rot. Bonds2

About 5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 661265) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID661265
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1/c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1C
InChIInChI=1S/C18H14N4O3S/c1-21-16(19)14(26(24,25)12-7-3-2-4-8-12)11-13-17(21)20-15-9-5-6-10-22(15)18(13)23/h2-11,19H,1H3/b19-16-
InChIKeyZDLOZPHNCCMMRC-MNDPQUGUSA-N
XLogP1.50
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-Imino-10-methyl-3-(phenylsulfonyl)-1-propyl-1,2-dihydro-5H-dipyrido[1,2-A:2,3-D]pyrimidin-5-one
CID 1083260
1-Ethyl-2-imino-3-(phenylsulfonyl)-1,2-dihydro-5H-dipyrido(1,2-A:2,3-D)pyrimidin-5-one
CID 1083203
3-[(4-Chlorophenyl)sulfonyl]-1-ethyl-2-imino-1,2-dihydro-5H-dipyrido[1,2-A:2,3-D]pyrimidin-5-one
CID 1083204
1-Ethyl-2-imino-3-((4-methylphenyl)sulfonyl)-1,2-dihydro-5H-dipyrido(1,2-A:2,3-D)pyrimidin-5-one
CID 1083205
1-Cyclohexyl-2-imino-10-methyl-3-((4-methylphenyl)sulfonyl)-1,2-dihydro-5H-dipyrido(1,2-A:2,3-D)pyrimidin-5-one
CID 1393058
2-Imino-1-(3-(4-morpholinyl)propyl)-3-(phenylsulfonyl)-1,2-dihydro-5H-dipyrido(1,2-A:2,3-D)pyrimidin-5-one
CID 1524462
3-((4-Chlorophenyl)sulfonyl)-2-imino-10-methyl-1-pentyl-1,2-dihydro-5H-dipyrido(1,2-A:2,3-D)pyrimidin-5-one
CID 3862197
3-Brosyl-2-imino-1-(2-methoxyethyl)dipyrido[1,2-d:3'',4''-f]pyrimidin-5-one
CID 4045115
3-(Benzenesulfonyl)-4-imino-2-methylsulfanylpyrido[1,2-a]pyrimidine-7-carboxamide
CID 9976690
3-Benzenesulfonyl-2-methylsulfanyl-pyrido[1,2-a]pyrimidin-4-one
CID 10246185
1-Sec-butyl-2-imino-3-(phenylsulfonyl)-1,2-dihydro-5H-dipyrido(1,2-A:2,3-D)pyrimidin-5-one
CID 3153554
2-Imino-10-methyl-1-pentyl-3-(phenylsulfonyl)-1,2-dihydro-5H-dipyrido(1,2-A:2,3-D)pyrimidin-5-one
CID 3749710

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 661265) is 5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1/c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1C.
What is the InChIKey of 5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is ZDLOZPHNCCMMRC-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-21-16(19)14(26(24,25)12-7-3-2-4-8-12)11-13-17(21)20-15-9-5-6-10-22(15)18(13)23/h2-11,19H,1H3/b19-16-.
What are the key properties of 5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 366.40 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 661265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).