(2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide

C22H22BrN5O6S — CID 134543041

IUPAC(2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@@H](O)c2ccc(Br)cn2)nnc1-c1ccc(C)o1
InChIInChI=1S/C22H22BrN5O6S/c1-13-7-10-19(34-13)21-25-26-22(28(21)20-17(32-2)5-4-6-18(20)33-3)27-35(30,31)12-16(29)15-9-8-14(23)11-24-15/h4-11,16,29H,12H2,1-3H3,(H,26,27)/t16-/m1/s1
InChIKeyLHIUDEPZVAHJQD-MRXNPFEDSA-N
MW564.42 g/mol
LogP3.49
Rot. Bonds9

About (2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide

(2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide (PubChem CID 134543041) has the molecular formula C22H22BrN5O6S and a molecular weight of 564.42 g/mol. Its IUPAC name is (2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound Name(2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
PubChem CID134543041
Molecular FormulaC22H22BrN5O6S
Molecular Weight564.42 g/mol
Exact Mass563.05
IUPAC Name(2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@@H](O)c2ccc(Br)cn2)nnc1-c1ccc(C)o1
InChIInChI=1S/C22H22BrN5O6S/c1-13-7-10-19(34-13)21-25-26-22(28(21)20-17(32-2)5-4-6-18(20)33-3)27-35(30,31)12-16(29)15-9-8-14(23)11-24-15/h4-11,16,29H,12H2,1-3H3,(H,26,27)/t16-/m1/s1
InChIKeyLHIUDEPZVAHJQD-MRXNPFEDSA-N
XLogP3.49
TPSA141.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
(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
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
(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
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-(5-fluoro-2-pyridinyl)-2-hydroxyethanesulfonamide
CID 122702728
(1S,2S)-1-(5-cyano-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 134552253
(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
(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
(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
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(1,3-thiazol-4-yl)propane-2-sulfonamide
CID 139463045
(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
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide
CID 122702571

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide?
The IUPAC name of (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) is (2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for (2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide?
The canonical SMILES for (2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@@H](O)c2ccc(Br)cn2)nnc1-c1ccc(C)o1.
What is the InChIKey of (2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide?
The InChIKey is LHIUDEPZVAHJQD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22BrN5O6S/c1-13-7-10-19(34-13)21-25-26-22(28(21)20-17(32-2)5-4-6-18(20)33-3)27-35(30,31)12-16(29)15-9-8-14(23)11-24-15/h4-11,16,29H,12H2,1-3H3,(H,26,27)/t16-/m1/s1.
What are the key properties of (2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide?
(2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide has a molecular weight of 564.42 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 134543041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).