5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide

C16H12BrF3N4O2S2 — CID 146565805

IUPAC5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2cscn2)c(F)cc1NCc1c(F)ccc(F)c1Br
InChIInChI=1S/C16H12BrF3N4O2S2/c1-8-13(21-5-9-10(18)2-3-11(19)15(9)17)4-12(20)16(23-8)28(25,26)24-14-6-27-7-22-14/h2-4,6-7,21,24H,5H2,1H3
InChIKeyKZMGUTIQLABKCR-UHFFFAOYSA-N
MW493.33 g/mol
LogP4.44
Rot. Bonds6

About 5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide

5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide (PubChem CID 146565805) has the molecular formula C16H12BrF3N4O2S2 and a molecular weight of 493.33 g/mol. Its IUPAC name is 5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide
PubChem CID146565805
Molecular FormulaC16H12BrF3N4O2S2
Molecular Weight493.33 g/mol
Exact Mass491.95
IUPAC Name5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2cscn2)c(F)cc1NCc1c(F)ccc(F)c1Br
InChIInChI=1S/C16H12BrF3N4O2S2/c1-8-13(21-5-9-10(18)2-3-11(19)15(9)17)4-12(20)16(23-8)28(25,26)24-14-6-27-7-22-14/h2-4,6-7,21,24H,5H2,1H3
InChIKeyKZMGUTIQLABKCR-UHFFFAOYSA-N
XLogP4.44
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.33
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide?
The IUPAC name of 5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide (CID 146565805) is 5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide.
What is the SMILES notation for 5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide?
The canonical SMILES for 5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide is Cc1nc(S(=O)(=O)Nc2cscn2)c(F)cc1NCc1c(F)ccc(F)c1Br.
What is the InChIKey of 5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide?
The InChIKey is KZMGUTIQLABKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N4O2S2/c1-8-13(21-5-9-10(18)2-3-11(19)15(9)17)4-12(20)16(23-8)28(25,26)24-14-6-27-7-22-14/h2-4,6-7,21,24H,5H2,1H3.
What are the key properties of 5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide?
5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide has a molecular weight of 493.33 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-3,6-difluorophenyl)methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide is sourced from PubChem (CID 146565805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).