1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine

C14H20BrFN2O3S — CID 120709149

IUPAC1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N1CCC(C(C)N)CC1
InChIInChI=1S/C14H20BrFN2O3S/c1-9(17)10-3-5-18(6-4-10)22(19,20)14-8-12(16)11(15)7-13(14)21-2/h7-10H,3-6,17H2,1-2H3
InChIKeyRXZLMLYRZUKMET-UHFFFAOYSA-N
MW395.29 g/mol
LogP2.34
Rot. Bonds4

About 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine

1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine (PubChem CID 120709149) has the molecular formula C14H20BrFN2O3S and a molecular weight of 395.29 g/mol. Its IUPAC name is 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
PubChem CID120709149
Molecular FormulaC14H20BrFN2O3S
Molecular Weight395.29 g/mol
Exact Mass394.04
IUPAC Name1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N1CCC(C(C)N)CC1
InChIInChI=1S/C14H20BrFN2O3S/c1-9(17)10-3-5-18(6-4-10)22(19,20)14-8-12(16)11(15)7-13(14)21-2/h7-10H,3-6,17H2,1-2H3
InChIKeyRXZLMLYRZUKMET-UHFFFAOYSA-N
XLogP2.34
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118308376
1-(4-Bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 991876
1-((4-Bromo-2,5-dimethoxyphenyl)sulfonyl)piperidine-4-carboxamide
CID 15944023
5-fluoro-N-((1-isopropylpiperidin-4-yl)methyl)-2-methoxybenzenesulfonamide
CID 45558520
4-bromo-5-fluoro-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 84599198
4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 97345875
4-bromo-5-fluoro-2-methoxy-N-[(4S)-1-methyl-2-oxopiperidin-4-yl]benzenesulfonamide
CID 99799600
4-bromo-N-[2-(dimethylsulfamoylamino)ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 121560512
1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 3447935
Tert-butyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 24952802
trans-n-(4-Amino-cyclohexyl)-4-bromo-2-trifluoromethoxy-benzenesulfonamide
CID 68850530
trans-N-(4-aminomethyl-cyclohexylmethyl)-4-bromo-2-trifluoromethoxy-benzenesulfonamide
CID 68850536

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine (CID 120709149) is 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine is COc1cc(Br)c(F)cc1S(=O)(=O)N1CCC(C(C)N)CC1.
What is the InChIKey of 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine?
The InChIKey is RXZLMLYRZUKMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O3S/c1-9(17)10-3-5-18(6-4-10)22(19,20)14-8-12(16)11(15)7-13(14)21-2/h7-10H,3-6,17H2,1-2H3.
What are the key properties of 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine?
1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine has a molecular weight of 395.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine is sourced from PubChem (CID 120709149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).