(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine

C11H13BrF2N2O2S — CID 166174792

IUPAC(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine
SMILESN[C@H]1CCCN(S(=O)(=O)c2cc(Br)c(F)cc2F)C1
InChIInChI=1S/C11H13BrF2N2O2S/c12-8-4-11(10(14)5-9(8)13)19(17,18)16-3-1-2-7(15)6-16/h4-5,7H,1-3,6,15H2/t7-/m0/s1
InChIKeyGMXNTFOGIIGSPQ-ZETCQYMHSA-N
MW355.20 g/mol
LogP1.84
Rot. Bonds2

About (3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine

(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine (PubChem CID 166174792) has the molecular formula C11H13BrF2N2O2S and a molecular weight of 355.20 g/mol. Its IUPAC name is (3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine
PubChem CID166174792
Molecular FormulaC11H13BrF2N2O2S
Molecular Weight355.20 g/mol
Exact Mass353.98
IUPAC Name(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine
SMILESN[C@H]1CCCN(S(=O)(=O)c2cc(Br)c(F)cc2F)C1
InChIInChI=1S/C11H13BrF2N2O2S/c12-8-4-11(10(14)5-9(8)13)19(17,18)16-3-1-2-7(15)6-16/h4-5,7H,1-3,6,15H2/t7-/m0/s1
InChIKeyGMXNTFOGIIGSPQ-ZETCQYMHSA-N
XLogP1.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-3-amine
CID 120706061
1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706060
1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984491
1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-3-amine
CID 43605515
1-(2-amino-5-bromo-4-fluorophenyl)sulfonylpiperidin-3-ol
CID 106491404
1-(2-fluoro-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 43455224
4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid
CID 79187784
1-(2-bromo-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 120706073
1-(4-bromo-2,3-dichlorophenyl)sulfonylpiperidin-3-amine
CID 120706112
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382
(3R)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301816
(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-amine
CID 93274616

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine?
The IUPAC name of (3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine (CID 166174792) is (3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine.
What is the SMILES notation for (3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine?
The canonical SMILES for (3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine is N[C@H]1CCCN(S(=O)(=O)c2cc(Br)c(F)cc2F)C1.
What is the InChIKey of (3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine?
The InChIKey is GMXNTFOGIIGSPQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13BrF2N2O2S/c12-8-4-11(10(14)5-9(8)13)19(17,18)16-3-1-2-7(15)6-16/h4-5,7H,1-3,6,15H2/t7-/m0/s1.
What are the key properties of (3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine?
(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine has a molecular weight of 355.20 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine is sourced from PubChem (CID 166174792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).