N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide

C13H16N4O4S — CID 2931040

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCc1nn(C)cc1CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4S/c1-10-11(8-15(2)14-10)9-16(3)22(20,21)13-6-4-5-12(7-13)17(18)19/h4-8H,9H2,1-3H3
InChIKeyLVIKUGJYRUUAST-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.46
Rot. Bonds5

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 2931040) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID2931040
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCc1nn(C)cc1CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4S/c1-10-11(8-15(2)14-10)9-16(3)22(20,21)13-6-4-5-12(7-13)17(18)19/h4-8H,9H2,1-3H3
InChIKeyLVIKUGJYRUUAST-UHFFFAOYSA-N
XLogP1.46
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.46
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide (CID 2931040) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide is Cc1nn(C)cc1CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is LVIKUGJYRUUAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-10-11(8-15(2)14-10)9-16(3)22(20,21)13-6-4-5-12(7-13)17(18)19/h4-8H,9H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 324.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2931040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).