5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide

C19H27BrFN3O3S2 — CID 161276210

IUPAC5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide
SMILESCc1cc(C(C)(CS(=O)C(C)(C)C)c2cc(Br)ccc2F)n(S(=O)(=O)N(C)C)n1
InChIInChI=1S/C19H27BrFN3O3S2/c1-13-10-17(24(22-13)29(26,27)23(6)7)19(5,12-28(25)18(2,3)4)15-11-14(20)8-9-16(15)21/h8-11H,12H2,1-7H3
InChIKeyVELXXTDZACQUOI-UHFFFAOYSA-N
MW508.48 g/mol
LogP3.60
Rot. Bonds6

About 5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide

5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide (PubChem CID 161276210) has the molecular formula C19H27BrFN3O3S2 and a molecular weight of 508.48 g/mol. Its IUPAC name is 5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide.

Molecular Properties

Compound Name5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide
PubChem CID161276210
Molecular FormulaC19H27BrFN3O3S2
Molecular Weight508.48 g/mol
Exact Mass507.07
IUPAC Name5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide
SMILESCc1cc(C(C)(CS(=O)C(C)(C)C)c2cc(Br)ccc2F)n(S(=O)(=O)N(C)C)n1
InChIInChI=1S/C19H27BrFN3O3S2/c1-13-10-17(24(22-13)29(26,27)23(6)7)19(5,12-28(25)18(2,3)4)15-11-14(20)8-9-16(15)21/h8-11H,12H2,1-7H3
InChIKeyVELXXTDZACQUOI-UHFFFAOYSA-N
XLogP3.60
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(5-bromo-2-fluorophenyl)-4-[(S)-tert-butylsulfinyl]-2,2-difluoro-3-methylbutan-1-ol
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(4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one
CID 58082751
(2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide
CID 132526490
1-(5-bromo-2-methylphenyl)sulfonyl-3,5-dimethylpyrazole
CID 762298
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223587
(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300
N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373049
(4R)-4-(5-bromo-2-fluorophenyl)-4-cyano-2-methylpentane-2-sulfinamide
CID 140674060
5-bromo-N,N-diethyl-2-fluorobenzenesulfonamide
CID 110760985
2-(5-bromo-2-fluorophenyl)-N,2-dimethylpropanehydrazide
CID 116845964
N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 86715945
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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide?
The IUPAC name of 5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide (CID 161276210) is 5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide.
What is the SMILES notation for 5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide?
The canonical SMILES for 5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide is Cc1cc(C(C)(CS(=O)C(C)(C)C)c2cc(Br)ccc2F)n(S(=O)(=O)N(C)C)n1.
What is the InChIKey of 5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide?
The InChIKey is VELXXTDZACQUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrFN3O3S2/c1-13-10-17(24(22-13)29(26,27)23(6)7)19(5,12-28(25)18(2,3)4)15-11-14(20)8-9-16(15)21/h8-11H,12H2,1-7H3.
What are the key properties of 5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide?
5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide has a molecular weight of 508.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-bromo-2-fluorophenyl)-1-tert-butylsulfinylpropan-2-yl]-N,N,3-trimethylpyrazole-1-sulfonamide is sourced from PubChem (CID 161276210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).