N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide

C12H13FN4O4S — CID 86799386

IUPACN-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(F)cc(S(=O)(=O)Nc2cc(C)n(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O4S/c1-7-4-12(14-16(7)3)15-22(20,21)9-5-10(13)8(2)11(6-9)17(18)19/h4-6H,1-3H3,(H,14,15)
InChIKeyBAJUIXPUFOBAJF-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.89
Rot. Bonds4

About N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide

N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 86799386) has the molecular formula C12H13FN4O4S and a molecular weight of 328.33 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
PubChem CID86799386
Molecular FormulaC12H13FN4O4S
Molecular Weight328.33 g/mol
Exact Mass328.06
IUPAC NameN-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(F)cc(S(=O)(=O)Nc2cc(C)n(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN4O4S/c1-7-4-12(14-16(7)3)15-22(20,21)9-5-10(13)8(2)11(6-9)17(18)19/h4-6H,1-3H3,(H,14,15)
InChIKeyBAJUIXPUFOBAJF-UHFFFAOYSA-N
XLogP1.89
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.89
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

3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride
CID 122236054
N-(2-aminoethyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706130
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710
N-(1H-benzimidazol-4-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide
CID 75510620
2-[4-[(1,5-dimethylpyrazol-3-yl)sulfamoyl]phenyl]acetic acid
CID 91645949
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 47783759
3-fluoro-4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-nitrobenzenesulfonamide
CID 86798180
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711138
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-fluoro-4-nitrobenzenesulfonamide
CID 104620831
3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide
CID 82843001
3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 43069570
4-fluoro-3-methyl-5-nitro-N-pyrazin-2-ylbenzenesulfonamide
CID 115421878

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide (CID 86799386) is N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide is Cc1c(F)cc(S(=O)(=O)Nc2cc(C)n(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is BAJUIXPUFOBAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O4S/c1-7-4-12(14-16(7)3)15-22(20,21)9-5-10(13)8(2)11(6-9)17(18)19/h4-6H,1-3H3,(H,14,15).
What are the key properties of N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide?
N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 328.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethylpyrazol-3-yl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 86799386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).