1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole

C20H21F2N3O4S — CID 163234009

IUPAC1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole
SMILESCOCOc1cc(-n2ncc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc(F)c1F
InChIInChI=1S/C20H21F2N3O4S/c1-28-13-29-19-11-15(10-17(21)20(19)22)25-18-6-5-16(9-14(18)12-23-25)30(26,27)24-7-3-2-4-8-24/h5-6,9-12H,2-4,7-8,13H2,1H3
InChIKeyYJYUGJSPYAVWLN-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.46
Rot. Bonds6

About 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole

1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole (PubChem CID 163234009) has the molecular formula C20H21F2N3O4S and a molecular weight of 437.47 g/mol. Its IUPAC name is 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole.

Molecular Properties

Compound Name1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole
PubChem CID163234009
Molecular FormulaC20H21F2N3O4S
Molecular Weight437.47 g/mol
Exact Mass437.12
IUPAC Name1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole
SMILESCOCOc1cc(-n2ncc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc(F)c1F
InChIInChI=1S/C20H21F2N3O4S/c1-28-13-29-19-11-15(10-17(21)20(19)22)25-18-6-5-16(9-14(18)12-23-25)30(26,27)24-7-3-2-4-8-24/h5-6,9-12H,2-4,7-8,13H2,1H3
InChIKeyYJYUGJSPYAVWLN-UHFFFAOYSA-N
XLogP3.46
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
CID 8721927
1-(3-ethoxy-4-fluorophenyl)sulfonylazepane
CID 935230
2-methoxy-5-piperidin-1-ylsulfonylpyridine
CID 5268012
5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole
CID 110760298
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 31920963
2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 167757415
5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 3688661
N-(2-ethoxyphenyl)-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3585656
1-(4-fluoro-3-propan-2-ylphenyl)sulfonylpiperidine
CID 167493867
5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-1-(6-methylsulfonyl-3-pyridinyl)indazole
CID 175304832
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine
CID 133416420

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole?
The IUPAC name of 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole (CID 163234009) is 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole.
What is the SMILES notation for 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole?
The canonical SMILES for 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole is COCOc1cc(-n2ncc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc(F)c1F.
What is the InChIKey of 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole?
The InChIKey is YJYUGJSPYAVWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4S/c1-28-13-29-19-11-15(10-17(21)20(19)22)25-18-6-5-16(9-14(18)12-23-25)30(26,27)24-7-3-2-4-8-24/h5-6,9-12H,2-4,7-8,13H2,1H3.
What are the key properties of 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole?
1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole has a molecular weight of 437.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-5-(methoxymethoxy)phenyl]-5-piperidin-1-ylsulfonylindazole is sourced from PubChem (CID 163234009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).