4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one

C26H25F2N3O6S — CID 172566128

IUPAC4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one
SMILESCCc1c(Cc2cccc(NS(=O)(=O)NCCOC)c2F)c(=O)oc2cc(Oc3ncccc3F)ccc12
InChIInChI=1S/C26H25F2N3O6S/c1-3-18-19-10-9-17(36-25-21(27)7-5-11-29-25)15-23(19)37-26(32)20(18)14-16-6-4-8-22(24(16)28)31-38(33,34)30-12-13-35-2/h4-11,15,30-31H,3,12-14H2,1-2H3
InChIKeyXNOZMELRAIGMCX-UHFFFAOYSA-N
MW545.56 g/mol
LogP4.30
Rot. Bonds11

About 4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one

4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one (PubChem CID 172566128) has the molecular formula C26H25F2N3O6S and a molecular weight of 545.56 g/mol. Its IUPAC name is 4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one.

Molecular Properties

Compound Name4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one
PubChem CID172566128
Molecular FormulaC26H25F2N3O6S
Molecular Weight545.56 g/mol
Exact Mass545.14
IUPAC Name4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one
SMILESCCc1c(Cc2cccc(NS(=O)(=O)NCCOC)c2F)c(=O)oc2cc(Oc3ncccc3F)ccc12
InChIInChI=1S/C26H25F2N3O6S/c1-3-18-19-10-9-17(36-25-21(27)7-5-11-29-25)15-23(19)37-26(32)20(18)14-16-6-4-8-22(24(16)28)31-38(33,34)30-12-13-35-2/h4-11,15,30-31H,3,12-14H2,1-2H3
InChIKeyXNOZMELRAIGMCX-UHFFFAOYSA-N
XLogP4.30
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
CID 87181285
CID 87181285
3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262665
7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614
(4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one
CID 169185433
[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
CID 89233752
(4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one
CID 169185386
7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one
CID 24753149
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
CID 171506962
2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole
CID 88984077
[3-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-4-[[2-fluoroethyl(methyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982905

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one?
The IUPAC name of 4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one (CID 172566128) is 4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one.
What is the SMILES notation for 4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one?
The canonical SMILES for 4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one is CCc1c(Cc2cccc(NS(=O)(=O)NCCOC)c2F)c(=O)oc2cc(Oc3ncccc3F)ccc12.
What is the InChIKey of 4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one?
The InChIKey is XNOZMELRAIGMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O6S/c1-3-18-19-10-9-17(36-25-21(27)7-5-11-29-25)15-23(19)37-26(32)20(18)14-16-6-4-8-22(24(16)28)31-38(33,34)30-12-13-35-2/h4-11,15,30-31H,3,12-14H2,1-2H3.
What are the key properties of 4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one?
4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one has a molecular weight of 545.56 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one is sourced from PubChem (CID 172566128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).