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

C22H24N6O5S — CID 134543747

IUPAC(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ccc(C)nn2)nnc1-c1ccco1
InChIInChI=1S/C22H24N6O5S/c1-14-10-11-16(24-23-14)13-15(2)34(29,30)27-22-26-25-21(19-9-6-12-33-19)28(22)20-17(31-3)7-5-8-18(20)32-4/h5-12,15H,13H2,1-4H3,(H,26,27)/t15-/m0/s1
InChIKeyXMUCLEJFFPLTLY-HNNXBMFYSA-N
MW484.54 g/mol
LogP3.02
Rot. Bonds9

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

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide (PubChem CID 134543747) 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]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
PubChem CID134543747
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]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ccc(C)nn2)nnc1-c1ccco1
InChIInChI=1S/C22H24N6O5S/c1-14-10-11-16(24-23-14)13-15(2)34(29,30)27-22-26-25-21(19-9-6-12-33-19)28(22)20-17(31-3)7-5-8-18(20)32-4/h5-12,15H,13H2,1-4H3,(H,26,27)/t15-/m0/s1
InChIKeyXMUCLEJFFPLTLY-HNNXBMFYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide?
The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide (CID 134543747) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide.
What is the SMILES notation for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide?
The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ccc(C)nn2)nnc1-c1ccco1.
What is the InChIKey of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide?
The InChIKey is XMUCLEJFFPLTLY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-14-10-11-16(24-23-14)13-15(2)34(29,30)27-22-26-25-21(19-9-6-12-33-19)28(22)20-17(31-3)7-5-8-18(20)32-4/h5-12,15H,13H2,1-4H3,(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide?
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide has a molecular weight of 484.54 g/mol, XLogP of 3.02, 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]-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide is sourced from PubChem (CID 134543747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).