N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide

C13H16BrN3O3S — CID 114293604

IUPACN-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cnn(C)c2)cc1CBr
InChIInChI=1S/C13H16BrN3O3S/c1-3-20-13-5-4-11(6-10(13)7-14)16-21(18,19)12-8-15-17(2)9-12/h4-6,8-9,16H,3,7H2,1-2H3
InChIKeyOOUYCYBGORTJEI-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.51
Rot. Bonds6

About N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide

N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 114293604) has the molecular formula C13H16BrN3O3S and a molecular weight of 374.26 g/mol. Its IUPAC name is N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide
PubChem CID114293604
Molecular FormulaC13H16BrN3O3S
Molecular Weight374.26 g/mol
Exact Mass373.01
IUPAC NameN-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cnn(C)c2)cc1CBr
InChIInChI=1S/C13H16BrN3O3S/c1-3-20-13-5-4-11(6-10(13)7-14)16-21(18,19)12-8-15-17(2)9-12/h4-6,8-9,16H,3,7H2,1-2H3
InChIKeyOOUYCYBGORTJEI-UHFFFAOYSA-N
XLogP2.51
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide (CID 114293604) is N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide is CCOc1ccc(NS(=O)(=O)c2cnn(C)c2)cc1CBr.
What is the InChIKey of N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is OOUYCYBGORTJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3S/c1-3-20-13-5-4-11(6-10(13)7-14)16-21(18,19)12-8-15-17(2)9-12/h4-6,8-9,16H,3,7H2,1-2H3.
What are the key properties of N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide?
N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 374.26 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)-4-ethoxyphenyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 114293604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).