2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide

C26H18ClN3O2S — CID 142224443

IUPAC2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide
SMILESCSc1ccc(-n2nc(C=O)c3ccc4ccc(NC(=O)c5ccccc5Cl)cc4c32)cc1
InChIInChI=1S/C26H18ClN3O2S/c1-33-19-11-9-18(10-12-19)30-25-21(24(15-31)29-30)13-7-16-6-8-17(14-22(16)25)28-26(32)20-4-2-3-5-23(20)27/h2-15H,1H3,(H,28,32)
InChIKeyLFAMJLPZYTWXCQ-UHFFFAOYSA-N
MW471.97 g/mol
LogP6.62
Rot. Bonds5

About 2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide

2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide (PubChem CID 142224443) has the molecular formula C26H18ClN3O2S and a molecular weight of 471.97 g/mol. Its IUPAC name is 2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide
PubChem CID142224443
Molecular FormulaC26H18ClN3O2S
Molecular Weight471.97 g/mol
Exact Mass471.08
IUPAC Name2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide
SMILESCSc1ccc(-n2nc(C=O)c3ccc4ccc(NC(=O)c5ccccc5Cl)cc4c32)cc1
InChIInChI=1S/C26H18ClN3O2S/c1-33-19-11-9-18(10-12-19)30-25-21(24(15-31)29-30)13-7-16-6-8-17(14-22(16)25)28-26(32)20-4-2-3-5-23(20)27/h2-15H,1H3,(H,28,32)
InChIKeyLFAMJLPZYTWXCQ-UHFFFAOYSA-N
XLogP6.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]benzo[g]indazole-3-carboxamide
CID 10277777
2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide
CID 142223020
2-amino-3-chloro-N-(4-methylsulfanylphenyl)benzamide
CID 115539964
2-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
CID 30257491
1-(4-methylsulfonylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide
CID 10280883
N-(4-methylsulfanylphenyl)-2-sulfanylbenzamide
CID 113220462
N-(3-acetyl-4-chlorophenyl)-2-chlorobenzamide
CID 22888926
1-(4-sulfamoylphenyl)-8-[[2-(trifluoromethyl)benzoyl]amino]benzo[g]indazole-3-carboxamide
CID 10280915
N-[3-chloro-4-(naphthalene-1-carbonylamino)phenyl]naphthalene-1-carboxamide
CID 2179861
2-chloro-N-(3-chlorophenyl)-5-methylsulfanylbenzamide
CID 24638890
2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4073327
4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-(3-methylsulfanylphenyl)benzamide
CID 46323762

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide (CID 142224443) is 2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide is CSc1ccc(-n2nc(C=O)c3ccc4ccc(NC(=O)c5ccccc5Cl)cc4c32)cc1.
What is the InChIKey of 2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide?
The InChIKey is LFAMJLPZYTWXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O2S/c1-33-19-11-9-18(10-12-19)30-25-21(24(15-31)29-30)13-7-16-6-8-17(14-22(16)25)28-26(32)20-4-2-3-5-23(20)27/h2-15H,1H3,(H,28,32).
What are the key properties of 2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide?
2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide has a molecular weight of 471.97 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide is sourced from PubChem (CID 142224443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).