1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride

C11H13BrClF3N2O3S — CID 68850190

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C11H12BrF3N2O3S.ClH/c12-7-1-2-10(9(5-7)20-11(13,14)15)21(18,19)17-4-3-8(16)6-17;/h1-2,5,8H,3-4,6,16H2;1H
InChIKeyVGEPZWRBFZIUDR-UHFFFAOYSA-N
MW425.65 g/mol
LogP2.49
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride

1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride (PubChem CID 68850190) has the molecular formula C11H13BrClF3N2O3S and a molecular weight of 425.65 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
PubChem CID68850190
Molecular FormulaC11H13BrClF3N2O3S
Molecular Weight425.65 g/mol
Exact Mass423.95
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C11H12BrF3N2O3S.ClH/c12-7-1-2-10(9(5-7)20-11(13,14)15)21(18,19)17-4-3-8(16)6-17;/h1-2,5,8H,3-4,6,16H2;1H
InChIKeyVGEPZWRBFZIUDR-UHFFFAOYSA-N
XLogP2.49
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.65
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2-morpholin-4-yl-ethyl)-2-trifluoromethoxy-benzene sulfonamide
CID 6736444
N-(1-benzylpyrrolidin-3-yl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
CID 3796187
1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 3447935
1-{[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonyl}-4-methylpiperazine
CID 3579390
4-bromo-N-cyclopropyl-2-(trifluoromethoxy)benzenesulfonamide
CID 68475204
4-bromo-N,N-diethyl-2-(trifluoromethoxy)benzenesulfonamide
CID 68479618
4-bromo-N-ethyl-2-(trifluoromethoxy)benzenesulfonamide
CID 68481084
1-{[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonyl}pyrrolidine
CID 68481287
4-bromo-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide
CID 68481888
4-bromo-N-isopropyl-2-(trifluoromethoxy)benzenesulfonamide
CID 68481891
4-bromo-N-(cyclopropylmethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 68483545
4-bromo-N-propyl-2-(trifluoromethoxy)benzenesulfonamide
CID 68483590

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride (CID 68850190) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride is Cl.NC1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)C1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride?
The InChIKey is VGEPZWRBFZIUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O3S.ClH/c12-7-1-2-10(9(5-7)20-11(13,14)15)21(18,19)17-4-3-8(16)6-17;/h1-2,5,8H,3-4,6,16H2;1H.
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride?
1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride has a molecular weight of 425.65 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 68850190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).