4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one

C25H23N3O6S — CID 172566150

IUPAC4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one
SMILESCc1c(Cc2cccc(NS(=O)(=O)NC3COC3)c2)c(=O)oc2cc(Oc3ccccn3)ccc12
InChIInChI=1S/C25H23N3O6S/c1-16-21-9-8-20(33-24-7-2-3-10-26-24)13-23(21)34-25(29)22(16)12-17-5-4-6-18(11-17)27-35(30,31)28-19-14-32-15-19/h2-11,13,19,27-28H,12,14-15H2,1H3
InChIKeyMQVFKKSLRHDTMA-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.52
Rot. Bonds8

About 4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one

4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one (PubChem CID 172566150) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one.

Molecular Properties

Compound Name4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one
PubChem CID172566150
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one
SMILESCc1c(Cc2cccc(NS(=O)(=O)NC3COC3)c2)c(=O)oc2cc(Oc3ccccn3)ccc12
InChIInChI=1S/C25H23N3O6S/c1-16-21-9-8-20(33-24-7-2-3-10-26-24)13-23(21)34-25(29)22(16)12-17-5-4-6-18(11-17)27-35(30,31)28-19-14-32-15-19/h2-11,13,19,27-28H,12,14-15H2,1H3
InChIKeyMQVFKKSLRHDTMA-UHFFFAOYSA-N
XLogP3.52
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)chromen-3-yl]methyl]phenyl]sulfamoyl]acetamide
CID 59139431
7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one
CID 163624273
[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59139410
4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one
CID 24753974
4-methyl-3-[3-(methylsulfamoylamino)anilino]-7-pyrimidin-2-yloxychromen-2-one
CID 59139472
4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile
CID 123261355
[3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139111
CID 87181285
CID 87181285
3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile
CID 123996361
5-[4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl]-1,3-thiazole
CID 59139411
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one?
The IUPAC name of 4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one (CID 172566150) is 4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one.
What is the SMILES notation for 4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one?
The canonical SMILES for 4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one is Cc1c(Cc2cccc(NS(=O)(=O)NC3COC3)c2)c(=O)oc2cc(Oc3ccccn3)ccc12.
What is the InChIKey of 4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one?
The InChIKey is MQVFKKSLRHDTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-16-21-9-8-20(33-24-7-2-3-10-26-24)13-23(21)34-25(29)22(16)12-17-5-4-6-18(11-17)27-35(30,31)28-19-14-32-15-19/h2-11,13,19,27-28H,12,14-15H2,1H3.
What are the key properties of 4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one?
4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one has a molecular weight of 493.54 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one is sourced from PubChem (CID 172566150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).