(7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide

C39H31N3O3S — CID 137406238

IUPAC(7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1-c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)CC2
InChIInChI=1S/C39H31N3O3S/c40-46(44,45)34-23-22-28-20-21-30(38(43)36(28)25-34)24-29-12-10-11-19-35(29)37-26-42(27-41-37)39(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-19,22-27H,20-21H2,(H2,40,44,45)/b30-24+
InChIKeyUQALLNNHLGBWPC-BGABXYSRSA-N
MW621.76 g/mol
LogP7.25
Rot. Bonds7

About (7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide

(7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide (PubChem CID 137406238) has the molecular formula C39H31N3O3S and a molecular weight of 621.76 g/mol. Its IUPAC name is (7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide.

Molecular Properties

Compound Name(7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide
PubChem CID137406238
Molecular FormulaC39H31N3O3S
Molecular Weight621.76 g/mol
Exact Mass621.21
IUPAC Name(7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1-c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)CC2
InChIInChI=1S/C39H31N3O3S/c40-46(44,45)34-23-22-28-20-21-30(38(43)36(28)25-34)24-29-12-10-11-19-35(29)37-26-42(27-41-37)39(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-19,22-27H,20-21H2,(H2,40,44,45)/b30-24+
InChIKeyUQALLNNHLGBWPC-BGABXYSRSA-N
XLogP7.25
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 137406243
8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile
CID 175796652
5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydro-1,3-benzothiazol-4-one
CID 137406122
2-(fluoromethyl)-5-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-6,7-dihydropyrazolo[1,5-a]pyridin-4-one
CID 137406197
2-chloro-6-(1-tritylimidazol-4-yl)benzaldehyde
CID 118917134
2-fluoro-4-(1-tritylimidazol-4-yl)pyridine-3-carbaldehyde
CID 118917078
1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
CID 154006100
(3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine
CID 140552044
3-(1-tritylimidazol-4-yl)pyridine-4-carbaldehyde
CID 121284429
4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate
CID 3728187
(5E)-5-[[2-(1-aminoimidazol-4-yl)phenyl]methylidene]-4-oxo-6,7-dihydro-1,3-benzothiazole-2-carboxamide
CID 145337940
4-(cyclohexylidenemethyl)-1-tritylimidazole
CID 102246876

Frequently Asked Questions

What is the IUPAC name of (7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide?
The IUPAC name of (7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide (CID 137406238) is (7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide.
What is the SMILES notation for (7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide?
The canonical SMILES for (7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide is NS(=O)(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1-c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)CC2.
What is the InChIKey of (7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide?
The InChIKey is UQALLNNHLGBWPC-BGABXYSRSA-N. The full InChI is InChI=1S/C39H31N3O3S/c40-46(44,45)34-23-22-28-20-21-30(38(43)36(28)25-34)24-29-12-10-11-19-35(29)37-26-42(27-41-37)39(31-13-4-1-5-14-31,32-15-6-2-7-16-32)33-17-8-3-9-18-33/h1-19,22-27H,20-21H2,(H2,40,44,45)/b30-24+.
What are the key properties of (7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide?
(7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide has a molecular weight of 621.76 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydronaphthalene-2-sulfonamide is sourced from PubChem (CID 137406238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).