N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide

C16H12Cl2N4O4S — CID 22203669

IUPACN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H12Cl2N4O4S/c17-13-6-5-11(7-14(13)18)9-21-10-12(8-19-21)20-27(25,26)16-4-2-1-3-15(16)22(23)24/h1-8,10,20H,9H2
InChIKeyQWVFKHOXWMQXSB-UHFFFAOYSA-N
MW427.27 g/mol
LogP3.95
Rot. Bonds6

About N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide (PubChem CID 22203669) has the molecular formula C16H12Cl2N4O4S and a molecular weight of 427.27 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide
PubChem CID22203669
Molecular FormulaC16H12Cl2N4O4S
Molecular Weight427.27 g/mol
Exact Mass426.00
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H12Cl2N4O4S/c17-13-6-5-11(7-14(13)18)9-21-10-12(8-19-21)20-27(25,26)16-4-2-1-3-15(16)22(23)24/h1-8,10,20H,9H2
InChIKeyQWVFKHOXWMQXSB-UHFFFAOYSA-N
XLogP3.95
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide
CID 39836912
N-(1-benzylpyrazol-4-yl)-2-chlorobenzenesulfonamide
CID 60534309
2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622410
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzenesulfonamide
CID 64787891
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522682
N-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
N-(4-bromo-3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 4876033
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide
CID 22206393
3-amino-N-(1-benzylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 113226024
4-[(1-benzylpyrazol-4-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 113229970

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide (CID 22203669) is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide?
The InChIKey is QWVFKHOXWMQXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O4S/c17-13-6-5-11(7-14(13)18)9-21-10-12(8-19-21)20-27(25,26)16-4-2-1-3-15(16)22(23)24/h1-8,10,20H,9H2.
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide?
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide has a molecular weight of 427.27 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 22203669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).