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

C22H24ClN3O7S — CID 59139504

IUPAC[6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(CCO)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIInChI=1S/C22H24ClN3O7S/c1-24-34(30,31)25-14-6-4-5-13(9-14)10-17-15(7-8-27)16-11-18(23)20(33-22(29)26(2)3)12-19(16)32-21(17)28/h4-6,9,11-12,24-25,27H,7-8,10H2,1-3H3
InChIKeyOQBYBSUVIZCURL-UHFFFAOYSA-N
MW509.97 g/mol
LogP2.51
Rot. Bonds8

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

[6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 59139504) has the molecular formula C22H24ClN3O7S and a molecular weight of 509.97 g/mol. Its IUPAC name is [6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID59139504
Molecular FormulaC22H24ClN3O7S
Molecular Weight509.97 g/mol
Exact Mass509.10
IUPAC Name[6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(CCO)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIInChI=1S/C22H24ClN3O7S/c1-24-34(30,31)25-14-6-4-5-13(9-14)10-17-15(7-8-27)16-11-18(23)20(33-22(29)26(2)3)12-19(16)32-21(17)28/h4-6,9,11-12,24-25,27H,7-8,10H2,1-3H3
InChIKeyOQBYBSUVIZCURL-UHFFFAOYSA-N
XLogP2.51
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139338
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
CID 162315601
tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate
CID 86637666
CID 87181749
CID 87181749
[6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753501
[6-isocyano-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139306
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 89233759
methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate
CID 58102276

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 59139504) is [6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is CNS(=O)(=O)Nc1cccc(Cc2c(CCO)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1.
What is the InChIKey of [6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is OQBYBSUVIZCURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O7S/c1-24-34(30,31)25-14-6-4-5-13(9-14)10-17-15(7-8-27)16-11-18(23)20(33-22(29)26(2)3)12-19(16)32-21(17)28/h4-6,9,11-12,24-25,27H,7-8,10H2,1-3H3.
What are the key properties of [6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 509.97 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 59139504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).