(2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

C22H22BrN5O5S — CID 134543187

IUPAC(2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ccc(Br)cn2)nnc1-c1ccco1
InChIInChI=1S/C22H22BrN5O5S/c1-14(12-16-10-9-15(23)13-24-16)34(29,30)27-22-26-25-21(19-8-5-11-33-19)28(22)20-17(31-2)6-4-7-18(20)32-3/h4-11,13-14H,12H2,1-3H3,(H,26,27)/t14-/m1/s1
InChIKeyWCZHPBJAHDCXFM-CQSZACIVSA-N
MW548.42 g/mol
LogP4.07
Rot. Bonds9

About (2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

(2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134543187) has the molecular formula C22H22BrN5O5S and a molecular weight of 548.42 g/mol. Its IUPAC name is (2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID134543187
Molecular FormulaC22H22BrN5O5S
Molecular Weight548.42 g/mol
Exact Mass547.05
IUPAC Name(2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ccc(Br)cn2)nnc1-c1ccco1
InChIInChI=1S/C22H22BrN5O5S/c1-14(12-16-10-9-15(23)13-24-16)34(29,30)27-22-26-25-21(19-8-5-11-33-19)28(22)20-17(31-2)6-4-7-18(20)32-3/h4-11,13-14H,12H2,1-3H3,(H,26,27)/t14-/m1/s1
InChIKeyWCZHPBJAHDCXFM-CQSZACIVSA-N
XLogP4.07
TPSA121.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 134542465
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide
CID 134543298
1-(5-fluoropyrimidin-2-yl)-N-[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134543329
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide
CID 134543055
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 134559004
N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134543069
N-[4-(2,6-dimethoxyphenyl)-5-(5-ethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542682
N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542125
N-[4-(2,6-dimethoxyphenyl)-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134541987
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701582
(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
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134541995

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134543187) is (2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.
What is the SMILES notation for (2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)Cc2ccc(Br)cn2)nnc1-c1ccco1.
What is the InChIKey of (2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is WCZHPBJAHDCXFM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22BrN5O5S/c1-14(12-16-10-9-15(23)13-24-16)34(29,30)27-22-26-25-21(19-8-5-11-33-19)28(22)20-17(31-2)6-4-7-18(20)32-3/h4-11,13-14H,12H2,1-3H3,(H,26,27)/t14-/m1/s1.
What are the key properties of (2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 548.42 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134543187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).