N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide

C14H16N4O5S — CID 1069210

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc(C)n(C(=O)CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H16N4O5S/c1-10-8-11(2)17(15-10)14(19)9-16(3)24(22,23)13-6-4-12(5-7-13)18(20)21/h4-8H,9H2,1-3H3
InChIKeyVONUUWXNRJTCNU-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.37
Rot. Bonds5

About N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide

N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 1069210) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID1069210
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc(C)n(C(=O)CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H16N4O5S/c1-10-8-11(2)17(15-10)14(19)9-16(3)24(22,23)13-6-4-12(5-7-13)18(20)21/h4-8H,9H2,1-3H3
InChIKeyVONUUWXNRJTCNU-UHFFFAOYSA-N
XLogP1.37
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide (CID 1069210) is N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide is Cc1cc(C)n(C(=O)CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is VONUUWXNRJTCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S/c1-10-8-11(2)17(15-10)14(19)9-16(3)24(22,23)13-6-4-12(5-7-13)18(20)21/h4-8H,9H2,1-3H3.
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 352.37 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 1069210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).