N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide

C10H18BrN3O3S — CID 114155453

IUPACN-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCOCC(CBr)NS(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C10H18BrN3O3S/c1-7-10(8(2)14(3)12-7)18(15,16)13-9(5-11)6-17-4/h9,13H,5-6H2,1-4H3
InChIKeyYKDQZDFMJMPROC-UHFFFAOYSA-N
MW340.24 g/mol
LogP0.73
Rot. Bonds6

About N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide

N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 114155453) has the molecular formula C10H18BrN3O3S and a molecular weight of 340.24 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID114155453
Molecular FormulaC10H18BrN3O3S
Molecular Weight340.24 g/mol
Exact Mass339.03
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCOCC(CBr)NS(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C10H18BrN3O3S/c1-7-10(8(2)14(3)12-7)18(15,16)13-9(5-11)6-17-4/h9,13H,5-6H2,1-4H3
InChIKeyYKDQZDFMJMPROC-UHFFFAOYSA-N
XLogP0.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 50.73
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-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide (CID 114155453) is N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide is COCC(CBr)NS(=O)(=O)c1c(C)nn(C)c1C.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is YKDQZDFMJMPROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3O3S/c1-7-10(8(2)14(3)12-7)18(15,16)13-9(5-11)6-17-4/h9,13H,5-6H2,1-4H3.
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide?
N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 340.24 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 114155453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).