4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide

C12H13BrFN3O2S — CID 103697397

IUPAC4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCn1cc(CCNS(=O)(=O)c2ccc(Br)c(F)c2)cn1
InChIInChI=1S/C12H13BrFN3O2S/c1-17-8-9(7-15-17)4-5-16-20(18,19)10-2-3-11(13)12(14)6-10/h2-3,6-8,16H,4-5H2,1H3
InChIKeyUFXWEWSMCZMZRE-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.84
Rot. Bonds5

About 4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide

4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide (PubChem CID 103697397) has the molecular formula C12H13BrFN3O2S and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
PubChem CID103697397
Molecular FormulaC12H13BrFN3O2S
Molecular Weight362.22 g/mol
Exact Mass360.99
IUPAC Name4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCn1cc(CCNS(=O)(=O)c2ccc(Br)c(F)c2)cn1
InChIInChI=1S/C12H13BrFN3O2S/c1-17-8-9(7-15-17)4-5-16-20(18,19)10-2-3-11(13)12(14)6-10/h2-3,6-8,16H,4-5H2,1H3
InChIKeyUFXWEWSMCZMZRE-UHFFFAOYSA-N
XLogP1.84
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47235671
4-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80689629
2,4-dibromo-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47305787
3-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80681451
4-bromo-3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103697227
2-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47235685
4-(ethylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80685575
3-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 113225806
4-bromo-N-[2-(3-chlorophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 107650102
4-bromo-N-(2-ethylsulfonylethyl)-3-fluorobenzenesulfonamide
CID 113242592
4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973263
4-bromo-3-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 103697368

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide (CID 103697397) is 4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide is Cn1cc(CCNS(=O)(=O)c2ccc(Br)c(F)c2)cn1.
What is the InChIKey of 4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The InChIKey is UFXWEWSMCZMZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2S/c1-17-8-9(7-15-17)4-5-16-20(18,19)10-2-3-11(13)12(14)6-10/h2-3,6-8,16H,4-5H2,1H3.
What are the key properties of 4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide has a molecular weight of 362.22 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 103697397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).