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

C26H22N4O3S — CID 989077

IUPAC7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-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)c2ccc(C)cc2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1
InChIInChI=1S/C26H22N4O3S/c1-17-8-11-20(12-9-17)34(32,33)22-14-21-25(28-23-13-10-18(2)15-29(23)26(21)31)30(24(22)27)16-19-6-4-3-5-7-19/h3-15,27H,16H2,1-2H3/b27-24+
InChIKeyHJGTZSLNZJKYFQ-SOYKGTTHSA-N
MW470.55 g/mol
LogP3.63
Rot. Bonds4

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

7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 989077) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID989077
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-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)c2ccc(C)cc2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1
InChIInChI=1S/C26H22N4O3S/c1-17-8-11-20(12-9-17)34(32,33)22-14-21-25(28-23-13-10-18(2)15-29(23)26(21)31)30(24(22)27)16-19-6-4-3-5-7-19/h3-15,27H,16H2,1-2H3/b27-24+
InChIKeyHJGTZSLNZJKYFQ-SOYKGTTHSA-N
XLogP3.63
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.63
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
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-Azanylidene-1-methyl-3-(phenylsulfonyl)dipyrido[1,2-e:4'',3''-f]pyrimidin-5-one
CID 661265
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
1-Butyl-2-imino-10-methyl-3-(phenylsulfonyl)-1,2-dihydro-5H-dipyrido[1,2-A:2,3-D]pyrimidin-5-one
CID 5020174
1-Cyclopentyl-2-imino-8-methyl-3-(phenylsulfonyl)-1,2-dihydro-5H-dipyrido[1,2-A:2,3-D]pyrimidin-5-one
CID 1083190
3-Benzenesulfonyl-1-cyclohexyl-2-imino-1,2-dihydro-1,9,10a-triaza-anthracen-10-one
CID 1083261
2-imino-1-methyl-3-[(4-methylphenyl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2,3-d]pyrimidin-5-one
CID 661773
2-imino-1-(4-methylbenzyl)-3-[(4-methylphenyl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2,3-d]pyrimidin-5-one
CID 1032988

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 989077) is 7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-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 7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-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)c2ccc(C)cc2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is HJGTZSLNZJKYFQ-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-17-8-11-20(12-9-17)34(32,33)22-14-21-25(28-23-13-10-18(2)15-29(23)26(21)31)30(24(22)27)16-19-6-4-3-5-7-19/h3-15,27H,16H2,1-2H3/b27-24+.
What are the key properties of 7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 470.55 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 989077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).