N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide

C9H16BrN3O3S — CID 104710609

IUPACN-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide
SMILESCOCC(Br)CN(C)S(=O)(=O)c1ccnn1C
InChIInChI=1S/C9H16BrN3O3S/c1-12(6-8(10)7-16-3)17(14,15)9-4-5-11-13(9)2/h4-5,8H,6-7H2,1-3H3
InChIKeyYRSPNJFWCDQYOO-UHFFFAOYSA-N
MW326.22 g/mol
LogP0.45
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide

N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide (PubChem CID 104710609) has the molecular formula C9H16BrN3O3S and a molecular weight of 326.22 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide
PubChem CID104710609
Molecular FormulaC9H16BrN3O3S
Molecular Weight326.22 g/mol
Exact Mass325.01
IUPAC NameN-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide
SMILESCOCC(Br)CN(C)S(=O)(=O)c1ccnn1C
InChIInChI=1S/C9H16BrN3O3S/c1-12(6-8(10)7-16-3)17(14,15)9-4-5-11-13(9)2/h4-5,8H,6-7H2,1-3H3
InChIKeyYRSPNJFWCDQYOO-UHFFFAOYSA-N
XLogP0.45
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-methylpropyl)-N,2-dimethylpyrazole-3-sulfonamide
CID 104709309
2-methyl-3-[methyl-(2-methylpyrazol-3-yl)sulfonylamino]propanoic acid
CID 104709586
N-[2-(2-aminoethoxy)ethyl]-N,2-dimethylpyrazole-3-sulfonamide
CID 114243749
N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide
CID 80672046
N-[(2-bromophenyl)methyl]-N,2-dimethylpyrazole-3-sulfonamide
CID 104709984
N-(1-hydroxypropan-2-yl)-N,2-dimethylpyrazole-3-sulfonamide
CID 104710142
methyl 2-[(2-methoxy-2-oxoethyl)-(2-methylpyrazol-3-yl)sulfonylamino]acetate
CID 104710370
N-(1-aminopropan-2-yl)-N,2-dimethylpyrazole-3-sulfonamide;hydrochloride
CID 120710548
N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide
CID 80673066
3-[2-methoxyethyl-(2-methylpyrazol-3-yl)sulfonylamino]propanethioamide
CID 104709936
N-(2-bromo-3-methoxypropyl)-N,3-dimethylbutane-1-sulfonamide
CID 80673815
N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylpropane-1-sulfonamide
CID 80673178

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide (CID 104710609) is N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide is COCC(Br)CN(C)S(=O)(=O)c1ccnn1C.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide?
The InChIKey is YRSPNJFWCDQYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O3S/c1-12(6-8(10)7-16-3)17(14,15)9-4-5-11-13(9)2/h4-5,8H,6-7H2,1-3H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide?
N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide has a molecular weight of 326.22 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N,2-dimethylpyrazole-3-sulfonamide is sourced from PubChem (CID 104710609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).