4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

C10H9ClN4O4S — CID 61004535

IUPAC4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2cn[nH]c2)ccc1Cl
InChIInChI=1S/C10H9ClN4O4S/c11-9-2-1-8(3-10(9)15(16)17)20(18,19)14-6-7-4-12-13-5-7/h1-5,14H,6H2,(H,12,13)
InChIKeySJUWJPXJPGPNDF-UHFFFAOYSA-N
MW316.73 g/mol
LogP1.45
Rot. Bonds5

About 4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 61004535) has the molecular formula C10H9ClN4O4S and a molecular weight of 316.73 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID61004535
Molecular FormulaC10H9ClN4O4S
Molecular Weight316.73 g/mol
Exact Mass316.00
IUPAC Name4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCc2cn[nH]c2)ccc1Cl
InChIInChI=1S/C10H9ClN4O4S/c11-9-2-1-8(3-10(9)15(16)17)20(18,19)14-6-7-4-12-13-5-7/h1-5,14H,6H2,(H,12,13)
InChIKeySJUWJPXJPGPNDF-UHFFFAOYSA-N
XLogP1.45
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 51.45
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

2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897073
4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 106390737
4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide
CID 108783391
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-iodo-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54895455
4-amino-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61126765
4-chloro-3-nitro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 81170213
3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
CID 108783656
4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 61047273
3-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897411
5-chloro-6-hydrazinyl-N-(1H-pyrazol-4-ylmethyl)pyridine-3-sulfonamide
CID 64607994
4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 62524044

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 61004535) is 4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCc2cn[nH]c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is SJUWJPXJPGPNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O4S/c11-9-2-1-8(3-10(9)15(16)17)20(18,19)14-6-7-4-12-13-5-7/h1-5,14H,6H2,(H,12,13).
What are the key properties of 4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 316.73 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61004535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).