(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide

C26H27N7O6S — CID 122701474

IUPAC(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)c3cn4ccccc4n3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C26H27N7O6S/c1-16(24(34)18-15-32-14-6-5-12-21(32)27-18)40(35,36)31-26-30-29-25(17-9-7-13-22(28-17)39-4)33(26)23-19(37-2)10-8-11-20(23)38-3/h5-16,24,34H,1-4H3,(H,30,31)/t16-,24-/m1/s1
InChIKeyBKDXBXOFNBWXKC-VOIUYBSRSA-N
MW565.61 g/mol
LogP2.87
Rot. Bonds10

About (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide (PubChem CID 122701474) has the molecular formula C26H27N7O6S and a molecular weight of 565.61 g/mol. Its IUPAC name is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide
PubChem CID122701474
Molecular FormulaC26H27N7O6S
Molecular Weight565.61 g/mol
Exact Mass565.17
IUPAC Name(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)c3cn4ccccc4n3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C26H27N7O6S/c1-16(24(34)18-15-32-14-6-5-12-21(32)27-18)40(35,36)31-26-30-29-25(17-9-7-13-22(28-17)39-4)33(26)23-19(37-2)10-8-11-20(23)38-3/h5-16,24,34H,1-4H3,(H,30,31)/t16-,24-/m1/s1
InChIKeyBKDXBXOFNBWXKC-VOIUYBSRSA-N
XLogP2.87
TPSA154.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide?
The IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide (CID 122701474) is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide.
What is the SMILES notation for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide?
The canonical SMILES for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@H](C)[C@@H](O)c3cn4ccccc4n3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide?
The InChIKey is BKDXBXOFNBWXKC-VOIUYBSRSA-N. The full InChI is InChI=1S/C26H27N7O6S/c1-16(24(34)18-15-32-14-6-5-12-21(32)27-18)40(35,36)31-26-30-29-25(17-9-7-13-22(28-17)39-4)33(26)23-19(37-2)10-8-11-20(23)38-3/h5-16,24,34H,1-4H3,(H,30,31)/t16-,24-/m1/s1.
What are the key properties of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide?
(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide has a molecular weight of 565.61 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide is sourced from PubChem (CID 122701474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).