[6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

C23H24ClFN2O7S — CID 89287969

About [6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

[6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 89287969) has the molecular formula C23H24ClFN2O7S and a molecular weight of 526.97 g/mol. Its IUPAC name is [6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
• PubChem CID: 89287969
• Molecular Formula: C23H24ClFN2O7S
• Molecular Weight: 526.97 g/mol
• Exact Mass: 526.10
• IUPAC Name: [6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
• SMILES: Cc1c(Cc2ccc(S(=O)(=O)NCCC(O)F)cc2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
• InChI: InChI=1S/C23H24ClFN2O7S/c1-13-16-11-18(24)20(34-23(30)27(2)3)12-19(16)33-22(29)17(13)10-14-4-6-15(7-5-14)35(31,32)26-9-8-21(25)28/h4-7,11-12,21,26,28H,8-10H2,1-3H3
• InChIKey: QOLWYYVXZVZMDM-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 126.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.97
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?

The IUPAC name of [6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 89287969) is [6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?

The canonical SMILES for [6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2ccc(S(=O)(=O)NCCC(O)F)cc2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.

What is the InChIKey of [6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?

The InChIKey is QOLWYYVXZVZMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O7S/c1-13-16-11-18(24)20(34-23(30)27(2)3)12-19(16)33-22(29)17(13)10-14-4-6-15(7-5-14)35(31,32)26-9-8-21(25)28/h4-7,11-12,21,26,28H,8-10H2,1-3H3.

What are the key properties of [6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?

[6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 526.97 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 89287969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).