[3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate

C25H20N2O6S2 — CID 10529639

IUPAC[3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=CNC(=O)c3cccc4c3c2cn4S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H20N2O6S2/c1-16-6-10-18(11-7-16)34(29,30)27-15-21-23(33-35(31,32)19-12-8-17(2)9-13-19)14-26-25(28)20-4-3-5-22(27)24(20)21/h3-15H,1-2H3,(H,26,28)
InChIKeyFTHPVLXYFDHZMM-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.94
Rot. Bonds5

About [3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate

[3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate (PubChem CID 10529639) has the molecular formula C25H20N2O6S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is [3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate
PubChem CID10529639
Molecular FormulaC25H20N2O6S2
Molecular Weight508.58 g/mol
Exact Mass508.08
IUPAC Name[3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=CNC(=O)c3cccc4c3c2cn4S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H20N2O6S2/c1-16-6-10-18(11-7-16)34(29,30)27-15-21-23(33-35(31,32)19-12-8-17(2)9-13-19)14-26-25(28)20-4-3-5-22(27)24(20)21/h3-15H,1-2H3,(H,26,28)
InChIKeyFTHPVLXYFDHZMM-UHFFFAOYSA-N
XLogP3.94
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-[(E)-1-[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
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methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate
CID 11047528
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
1-(4-methylphenyl)sulfonylazetidine-2,4-dione
CID 82664020
3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
(6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 135055700
(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 16751450
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate
CID 15338578
methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 25146296

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate (CID 10529639) is [3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2=CNC(=O)c3cccc4c3c2cn4S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate?
The InChIKey is FTHPVLXYFDHZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6S2/c1-16-6-10-18(11-7-16)34(29,30)27-15-21-23(33-35(31,32)19-12-8-17(2)9-13-19)14-26-25(28)20-4-3-5-22(27)24(20)21/h3-15H,1-2H3,(H,26,28).
What are the key properties of [3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate?
[3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate has a molecular weight of 508.58 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)sulfonyl-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-12-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10529639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).