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

C22H24ClN3O7S — CID 24754053

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

[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24754053) has the molecular formula C22H24ClN3O7S and a molecular weight of 509.97 g/mol. Its IUPAC name is [6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
• PubChem CID: 24754053
• Molecular Formula: C22H24ClN3O7S
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.10
• IUPAC Name: [6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
• SMILES: Cc1c(Cc2cccc(NS(=O)(=O)NCCO)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
• InChI: InChI=1S/C22H24ClN3O7S/c1-13-16-11-18(23)20(33-22(29)26(2)3)12-19(16)32-21(28)17(13)10-14-5-4-6-15(9-14)25-34(30,31)24-7-8-27/h4-6,9,11-12,24-25,27H,7-8,10H2,1-3H3
• InChIKey: FDGNZRIUKVKUPL-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 138.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
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-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?

The IUPAC name of [6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 24754053) is [6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

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

The canonical SMILES for [6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(NS(=O)(=O)NCCO)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.

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

The InChIKey is FDGNZRIUKVKUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O7S/c1-13-16-11-18(23)20(33-22(29)26(2)3)12-19(16)32-21(28)17(13)10-14-5-4-6-15(9-14)25-34(30,31)24-7-8-27/h4-6,9,11-12,24-25,27H,7-8,10H2,1-3H3.

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

[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 509.97 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24754053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).