N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide

C16H14N4O4S — CID 110664831

IUPACN-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide
SMILESCn1ncc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1-c1ccccc1
InChIInChI=1S/C16H14N4O4S/c1-19-16(12-6-3-2-4-7-12)15(11-17-19)18-25(23,24)14-9-5-8-13(10-14)20(21)22/h2-11,18H,1H3
InChIKeyGTGMWTLSGFWPHN-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.80
Rot. Bonds5

About N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide

N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide (PubChem CID 110664831) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide
PubChem CID110664831
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC NameN-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide
SMILESCn1ncc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1-c1ccccc1
InChIInChI=1S/C16H14N4O4S/c1-19-16(12-6-3-2-4-7-12)15(11-17-19)18-25(23,24)14-9-5-8-13(10-14)20(21)22/h2-11,18H,1H3
InChIKeyGTGMWTLSGFWPHN-UHFFFAOYSA-N
XLogP2.80
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.80
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-methyl-5-phenylpyrazol-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110664823
3-nitro-N-(5-phenyl-2-pyridinyl)benzenesulfonamide
CID 110634701
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
N-[tert-butyl(diphenyl)silyl]-3-nitrobenzenesulfonamide
CID 163394106
N-(2,4-dimethoxypyrimidin-5-yl)-3-nitrobenzenesulfonamide
CID 122304240
3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide
CID 4304675
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
4-[(3-nitrophenyl)sulfonylamino]-N-(5-phenyl-2-pyridinyl)benzamide
CID 55951039

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide (CID 110664831) is N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide is Cn1ncc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1-c1ccccc1.
What is the InChIKey of N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide?
The InChIKey is GTGMWTLSGFWPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-19-16(12-6-3-2-4-7-12)15(11-17-19)18-25(23,24)14-9-5-8-13(10-14)20(21)22/h2-11,18H,1H3.
What are the key properties of N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide?
N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide has a molecular weight of 358.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-5-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110664831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).