(E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide

C16H15BrF3N3O4S — CID 174219518

IUPAC(E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide
SMILESCOc1nc(OC(F)F)c(F)cc1NS(=O)(=O)/C(=C/N)c1ccc(Br)cc1C
InChIInChI=1S/C16H15BrF3N3O4S/c1-8-5-9(17)3-4-10(8)13(7-21)28(24,25)23-12-6-11(18)14(27-16(19)20)22-15(12)26-2/h3-7,16,23H,21H2,1-2H3/b13-7+
InChIKeyJLSSIQYJNTVHHZ-NTUHNPAUSA-N
MW482.28 g/mol
LogP3.60
Rot. Bonds7

About (E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide

(E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide (PubChem CID 174219518) has the molecular formula C16H15BrF3N3O4S and a molecular weight of 482.28 g/mol. Its IUPAC name is (E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide
PubChem CID174219518
Molecular FormulaC16H15BrF3N3O4S
Molecular Weight482.28 g/mol
Exact Mass480.99
IUPAC Name(E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide
SMILESCOc1nc(OC(F)F)c(F)cc1NS(=O)(=O)/C(=C/N)c1ccc(Br)cc1C
InChIInChI=1S/C16H15BrF3N3O4S/c1-8-5-9(17)3-4-10(8)13(7-21)28(24,25)23-12-6-11(18)14(27-16(19)20)22-15(12)26-2/h3-7,16,23H,21H2,1-2H3/b13-7+
InChIKeyJLSSIQYJNTVHHZ-NTUHNPAUSA-N
XLogP3.60
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.28
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide?
The IUPAC name of (E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide (CID 174219518) is (E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide?
The canonical SMILES for (E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide is COc1nc(OC(F)F)c(F)cc1NS(=O)(=O)/C(=C/N)c1ccc(Br)cc1C.
What is the InChIKey of (E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide?
The InChIKey is JLSSIQYJNTVHHZ-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H15BrF3N3O4S/c1-8-5-9(17)3-4-10(8)13(7-21)28(24,25)23-12-6-11(18)14(27-16(19)20)22-15(12)26-2/h3-7,16,23H,21H2,1-2H3/b13-7+.
What are the key properties of (E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide?
(E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide has a molecular weight of 482.28 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-1-(4-bromo-2-methylphenyl)-N-[6-(difluoromethoxy)-5-fluoro-2-methoxy-3-pyridinyl]ethenesulfonamide is sourced from PubChem (CID 174219518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).