3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine

C22H20FN5O5S — CID 178170868

IUPAC3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine
SMILESCc1c(Cc2ccnc(NS(=O)(=O)N(C)C)c2F)c(=O)oc2cc(Oc3cccnn3)ccc12
InChIInChI=1S/C22H20FN5O5S/c1-13-16-7-6-15(32-19-5-4-9-25-26-19)12-18(16)33-22(29)17(13)11-14-8-10-24-21(20(14)23)27-34(30,31)28(2)3/h4-10,12H,11H2,1-3H3,(H,24,27)
InChIKeyJBYNKVWZXLCKGB-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.03
Rot. Bonds7

About 3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine

3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine (PubChem CID 178170868) has the molecular formula C22H20FN5O5S and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine.

Molecular Properties

Compound Name3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine
PubChem CID178170868
Molecular FormulaC22H20FN5O5S
Molecular Weight485.50 g/mol
Exact Mass485.12
IUPAC Name3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine
SMILESCc1c(Cc2ccnc(NS(=O)(=O)N(C)C)c2F)c(=O)oc2cc(Oc3cccnn3)ccc12
InChIInChI=1S/C22H20FN5O5S/c1-13-16-7-6-15(32-19-5-4-9-25-26-19)12-18(16)33-22(29)17(13)11-14-8-10-24-21(20(14)23)27-34(30,31)28(2)3/h4-10,12H,11H2,1-3H3,(H,24,27)
InChIKeyJBYNKVWZXLCKGB-UHFFFAOYSA-N
XLogP3.03
TPSA127.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine with MolForge

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Related Compounds

7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614
[3-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 165147885
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
7-cyclopropyloxy-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262607
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 143749837
3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4,6-dimethyl-7-pyrimidin-2-yloxychromen-2-one
CID 24754286
CID 87181285
CID 87181285
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 166904519
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
2-[6-fluoro-3-[[3-fluoro-2-(sulfamoylamino)-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
CID 87181122
3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262665

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine?
The IUPAC name of 3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine (CID 178170868) is 3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine.
What is the SMILES notation for 3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine?
The canonical SMILES for 3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine is Cc1c(Cc2ccnc(NS(=O)(=O)N(C)C)c2F)c(=O)oc2cc(Oc3cccnn3)ccc12.
What is the InChIKey of 3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine?
The InChIKey is JBYNKVWZXLCKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O5S/c1-13-16-7-6-15(32-19-5-4-9-25-26-19)12-18(16)33-22(29)17(13)11-14-8-10-24-21(20(14)23)27-34(30,31)28(2)3/h4-10,12H,11H2,1-3H3,(H,24,27).
What are the key properties of 3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine?
3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine has a molecular weight of 485.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(dimethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl]oxypyridazine is sourced from PubChem (CID 178170868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).