1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide

C21H14Cl2N4O5S — CID 175040525

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1nn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C21H14Cl2N4O5S/c22-17-10-5-13(11-18(17)23)12-26-19-4-2-1-3-16(19)20(24-26)21(28)25-33(31,32)15-8-6-14(7-9-15)27(29)30/h1-11H,12H2,(H,25,28)
InChIKeyXDZPJMYNNNMJBM-UHFFFAOYSA-N
MW505.34 g/mol
LogP4.42
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide

1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide (PubChem CID 175040525) has the molecular formula C21H14Cl2N4O5S and a molecular weight of 505.34 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide
PubChem CID175040525
Molecular FormulaC21H14Cl2N4O5S
Molecular Weight505.34 g/mol
Exact Mass504.01
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1nn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C21H14Cl2N4O5S/c22-17-10-5-13(11-18(17)23)12-26-19-4-2-1-3-16(19)20(24-26)21(28)25-33(31,32)15-8-6-14(7-9-15)27(29)30/h1-11H,12H2,(H,25,28)
InChIKeyXDZPJMYNNNMJBM-UHFFFAOYSA-N
XLogP4.42
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.34
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)sulfonylindazole-3-carboxamide
CID 166984921
N-(4-cyanophenyl)sulfonyl-1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3-carboxamide
CID 166984505
N-(3,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-7-yl)-1-[(4-nitrophenyl)methyl]indazole-3-carboxamide
CID 54317429
N-(2,4-dichlorophenyl)sulfonyl-1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3-carboxamide
CID 166984504
1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride
CID 166984682
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026
N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 3388547
potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide
CID 23717741
potassium;N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide;hydride
CID 173201492
1-[(4-methylsulfonylphenyl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)indazole-3-carboxamide
CID 59606884
1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(2-methylphenyl)sulfonylindazole-3-carboxamide
CID 166984685
5-chloro-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-N-(3-morpholin-4-yl-4-nitrophenyl)sulfonylindazole-3-carboxamide
CID 155137277

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide (CID 175040525) is 1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide is O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1nn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide?
The InChIKey is XDZPJMYNNNMJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O5S/c22-17-10-5-13(11-18(17)23)12-26-19-4-2-1-3-16(19)20(24-26)21(28)25-33(31,32)15-8-6-14(7-9-15)27(29)30/h1-11H,12H2,(H,25,28).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide has a molecular weight of 505.34 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-(4-nitrophenyl)sulfonylindazole-3-carboxamide is sourced from PubChem (CID 175040525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).