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

C22H18N4O4S — CID 22203897

IUPACN-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H18N4O4S/c27-26(28)20-13-7-8-14-21(20)31(29,30)23-15-18-16-25(19-11-5-2-6-12-19)24-22(18)17-9-3-1-4-10-17/h1-14,16,23H,15H2
InChIKeyKFAMZAXJAJIHNN-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.93
Rot. Bonds7

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

N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 22203897) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID22203897
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H18N4O4S/c27-26(28)20-13-7-8-14-21(20)31(29,30)23-15-18-16-25(19-11-5-2-6-12-19)24-22(18)17-9-3-1-4-10-17/h1-14,16,23H,15H2
InChIKeyKFAMZAXJAJIHNN-UHFFFAOYSA-N
XLogP3.93
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.93
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'}

Analyze N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide 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

N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22203873
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 19577912
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17374702
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22209381
N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 60605140
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31110652
4-methylsulfonyl-2-nitro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]aniline
CID 60605155
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 28536639
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2-nitrobenzamide
CID 24516164
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide
CID 78889910

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide (CID 22203897) is N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is KFAMZAXJAJIHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c27-26(28)20-13-7-8-14-21(20)31(29,30)23-15-18-16-25(19-11-5-2-6-12-19)24-22(18)17-9-3-1-4-10-17/h1-14,16,23H,15H2.
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 434.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 22203897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).