5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole

C22H19Cl2N3O4S — CID 170647434

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole
SMILESCOc1cc2c(cnn2S(=O)(=O)c2ccc(C)cc2)cc1O[C@H](C)c1c(Cl)cncc1Cl
InChIInChI=1S/C22H19Cl2N3O4S/c1-13-4-6-16(7-5-13)32(28,29)27-19-9-20(30-3)21(8-15(19)10-26-27)31-14(2)22-17(23)11-25-12-18(22)24/h4-12,14H,1-3H3/t14-/m1/s1
InChIKeyFGFHEXAOPDGIGH-CQSZACIVSA-N
MW492.38 g/mol
LogP5.43
Rot. Bonds6

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole (PubChem CID 170647434) has the molecular formula C22H19Cl2N3O4S and a molecular weight of 492.38 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole
PubChem CID170647434
Molecular FormulaC22H19Cl2N3O4S
Molecular Weight492.38 g/mol
Exact Mass491.05
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole
SMILESCOc1cc2c(cnn2S(=O)(=O)c2ccc(C)cc2)cc1O[C@H](C)c1c(Cl)cncc1Cl
InChIInChI=1S/C22H19Cl2N3O4S/c1-13-4-6-16(7-5-13)32(28,29)27-19-9-20(30-3)21(8-15(19)10-26-27)31-14(2)22-17(23)11-25-12-18(22)24/h4-12,14H,1-3H3/t14-/m1/s1
InChIKeyFGFHEXAOPDGIGH-CQSZACIVSA-N
XLogP5.43
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.38
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole (CID 170647434) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole is COc1cc2c(cnn2S(=O)(=O)c2ccc(C)cc2)cc1O[C@H](C)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole?
The InChIKey is FGFHEXAOPDGIGH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19Cl2N3O4S/c1-13-4-6-16(7-5-13)32(28,29)27-19-9-20(30-3)21(8-15(19)10-26-27)31-14(2)22-17(23)11-25-12-18(22)24/h4-12,14H,1-3H3/t14-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole has a molecular weight of 492.38 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(4-methylphenyl)sulfonylindazole is sourced from PubChem (CID 170647434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).