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

C16H13FN4O4S — CID 4772592

IUPACN-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(Cc3ccccc3F)c2)c1
InChIInChI=1S/C16H13FN4O4S/c17-16-7-2-1-4-12(16)10-20-11-13(9-18-20)19-26(24,25)15-6-3-5-14(8-15)21(22)23/h1-9,11,19H,10H2
InChIKeyMYEUDYAMONXVOF-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.78
Rot. Bonds6

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

N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide (PubChem CID 4772592) has the molecular formula C16H13FN4O4S and a molecular weight of 376.37 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide
PubChem CID4772592
Molecular FormulaC16H13FN4O4S
Molecular Weight376.37 g/mol
Exact Mass376.06
IUPAC NameN-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(Cc3ccccc3F)c2)c1
InChIInChI=1S/C16H13FN4O4S/c17-16-7-2-1-4-12(16)10-20-11-13(9-18-20)19-26(24,25)15-6-3-5-14(8-15)21(22)23/h1-9,11,19H,10H2
InChIKeyMYEUDYAMONXVOF-UHFFFAOYSA-N
XLogP2.78
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.78
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-[(2-fluorophenyl)methyl]pyrazol-4-yl]naphthalene-2-sulfonamide
CID 22204834
1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22203608
N-(5-fluoro-3-pyridinyl)-3-nitrobenzenesulfonamide
CID 110872405
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzenesulfonamide
CID 22203135
3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
CID 90597867
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 3461129
3-(aminomethyl)-N-(1-ethylpyrazol-4-yl)-4-fluorobenzenesulfonamide
CID 63287880
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-fluorobenzenesulfonamide
CID 22204249
1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole
CID 75357814
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzenesulfonamide
CID 90626956
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide (CID 4772592) is N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(Cc3ccccc3F)c2)c1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide?
The InChIKey is MYEUDYAMONXVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O4S/c17-16-7-2-1-4-12(16)10-20-11-13(9-18-20)19-26(24,25)15-6-3-5-14(8-15)21(22)23/h1-9,11,19H,10H2.
What are the key properties of N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide?
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide has a molecular weight of 376.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4772592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).