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

C16H12Cl2N4O4S — CID 2932214

IUPACN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1
InChIInChI=1S/C16H12Cl2N4O4S/c17-12-5-4-11(16(18)6-12)9-21-10-13(8-19-21)20-27(25,26)15-3-1-2-14(7-15)22(23)24/h1-8,10,20H,9H2
InChIKeyBNCWOJJQGYHFCO-UHFFFAOYSA-N
MW427.27 g/mol
LogP3.95
Rot. Bonds6

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

N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide (PubChem CID 2932214) has the molecular formula C16H12Cl2N4O4S and a molecular weight of 427.27 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide
PubChem CID2932214
Molecular FormulaC16H12Cl2N4O4S
Molecular Weight427.27 g/mol
Exact Mass426.00
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1
InChIInChI=1S/C16H12Cl2N4O4S/c17-12-5-4-11(16(18)6-12)9-21-10-13(8-19-21)20-27(25,26)15-3-1-2-14(7-15)22(23)24/h1-8,10,20H,9H2
InChIKeyBNCWOJJQGYHFCO-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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide (CID 2932214) is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide?
The InChIKey is BNCWOJJQGYHFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O4S/c17-12-5-4-11(16(18)6-12)9-21-10-13(8-19-21)20-27(25,26)15-3-1-2-14(7-15)22(23)24/h1-8,10,20H,9H2.
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide?
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-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-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2932214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).