2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

C10H10N4O4S — CID 54897073

IUPAC2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cn[nH]c1
InChIInChI=1S/C10H10N4O4S/c15-14(16)9-3-1-2-4-10(9)19(17,18)13-7-8-5-11-12-6-8/h1-6,13H,7H2,(H,11,12)
InChIKeyCASALHCNRGKQBN-UHFFFAOYSA-N
MW282.28 g/mol
LogP0.80
Rot. Bonds5

About 2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 54897073) has the molecular formula C10H10N4O4S and a molecular weight of 282.28 g/mol. Its IUPAC name is 2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID54897073
Molecular FormulaC10H10N4O4S
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC Name2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cn[nH]c1
InChIInChI=1S/C10H10N4O4S/c15-14(16)9-3-1-2-4-10(9)19(17,18)13-7-8-5-11-12-6-8/h1-6,13H,7H2,(H,11,12)
InChIKeyCASALHCNRGKQBN-UHFFFAOYSA-N
XLogP0.80
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-fluoro-2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 115992191
4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61004535
2-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016129
2-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzenesulfonamide
CID 55904944
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
N-(1H-pyrazol-4-ylmethyl)quinoline-5-sulfonamide
CID 104774020
N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide
CID 67272193
4-iodo-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54895455
4-amino-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61126765
2-fluoro-5-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897316
2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694275

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 54897073) is 2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cn[nH]c1.
What is the InChIKey of 2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is CASALHCNRGKQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S/c15-14(16)9-3-1-2-4-10(9)19(17,18)13-7-8-5-11-12-6-8/h1-6,13H,7H2,(H,11,12).
What are the key properties of 2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 282.28 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54897073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).