2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide

C22H22BrFN6O5S — CID 134543913

IUPAC2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CC(C)(F)c2ncc(Br)cn2)nnc1-c1ccc(C)o1
InChIInChI=1S/C22H22BrFN6O5S/c1-13-8-9-17(35-13)19-27-28-21(30(19)18-15(33-3)6-5-7-16(18)34-4)29-36(31,32)12-22(2,24)20-25-10-14(23)11-26-20/h5-11H,12H2,1-4H3,(H,28,29)
InChIKeyZUDPTEKSMUGAIJ-UHFFFAOYSA-N
MW581.42 g/mol
LogP4.03
Rot. Bonds9

About 2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide

2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide (PubChem CID 134543913) has the molecular formula C22H22BrFN6O5S and a molecular weight of 581.42 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide.

Molecular Properties

Compound Name2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide
PubChem CID134543913
Molecular FormulaC22H22BrFN6O5S
Molecular Weight581.42 g/mol
Exact Mass580.05
IUPAC Name2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)CC(C)(F)c2ncc(Br)cn2)nnc1-c1ccc(C)o1
InChIInChI=1S/C22H22BrFN6O5S/c1-13-8-9-17(35-13)19-27-28-21(30(19)18-15(33-3)6-5-7-16(18)34-4)29-36(31,32)12-22(2,24)20-25-10-14(23)11-26-20/h5-11H,12H2,1-4H3,(H,28,29)
InChIKeyZUDPTEKSMUGAIJ-UHFFFAOYSA-N
XLogP4.03
TPSA134.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide with MolForge

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Related Compounds

(2R)-2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide
CID 134543912
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide
CID 134542882
(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide
CID 134543815
(2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
CID 134543041
(2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide
CID 134542395
(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134552926
(1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 134552298
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 139472847
(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 139472846
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide
CID 134552294
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 134552923
N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine
CID 142359054

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide?
The IUPAC name of 2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide (CID 134543913) is 2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide.
What is the SMILES notation for 2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide?
The canonical SMILES for 2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)CC(C)(F)c2ncc(Br)cn2)nnc1-c1ccc(C)o1.
What is the InChIKey of 2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide?
The InChIKey is ZUDPTEKSMUGAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN6O5S/c1-13-8-9-17(35-13)19-27-28-21(30(19)18-15(33-3)6-5-7-16(18)34-4)29-36(31,32)12-22(2,24)20-25-10-14(23)11-26-20/h5-11H,12H2,1-4H3,(H,28,29).
What are the key properties of 2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide?
2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide has a molecular weight of 581.42 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide is sourced from PubChem (CID 134543913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).