(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide

C22H24N6O5S — CID 134543298

IUPAC(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@@H](C)c2ncc(C)cn2)nnc1-c1ccco1
InChIInChI=1S/C22H24N6O5S/c1-14-11-23-20(24-12-14)15(2)13-34(29,30)27-22-26-25-21(18-9-6-10-33-18)28(22)19-16(31-3)7-5-8-17(19)32-4/h5-12,15H,13H2,1-4H3,(H,26,27)/t15-/m1/s1
InChIKeySXKWQMONYUPUDV-OAHLLOKOSA-N
MW484.54 g/mol
LogP3.19
Rot. Bonds9

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

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide (PubChem CID 134543298) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide
PubChem CID134543298
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@@H](C)c2ncc(C)cn2)nnc1-c1ccco1
InChIInChI=1S/C22H24N6O5S/c1-14-11-23-20(24-12-14)15(2)13-34(29,30)27-22-26-25-21(18-9-6-10-33-18)28(22)19-16(31-3)7-5-8-17(19)32-4/h5-12,15H,13H2,1-4H3,(H,26,27)/t15-/m1/s1
InChIKeySXKWQMONYUPUDV-OAHLLOKOSA-N
XLogP3.19
TPSA134.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide with MolForge

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Related Compounds

(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
(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
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 122701936
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 126560522
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134541207
(1R,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134543533
(3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide
CID 134543728
N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134523095
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-hydroxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134552353
4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine
CID 134552282
N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 140771229
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide?
The IUPAC name of (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) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide.
What is the SMILES notation for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide?
The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C[C@@H](C)c2ncc(C)cn2)nnc1-c1ccco1.
What is the InChIKey of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide?
The InChIKey is SXKWQMONYUPUDV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-14-11-23-20(24-12-14)15(2)13-34(29,30)27-22-26-25-21(18-9-6-10-33-18)28(22)19-16(31-3)7-5-8-17(19)32-4/h5-12,15H,13H2,1-4H3,(H,26,27)/t15-/m1/s1.
What are the key properties of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide?
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide has a molecular weight of 484.54 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide is sourced from PubChem (CID 134543298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).