About [4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
[4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 59139338) has the molecular formula C22H23ClN4O7S
and a molecular weight of 522.97 g/mol. Its IUPAC name is [4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
Molecular Properties
| Compound Name | [4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate |
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| PubChem CID | 59139338 |
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| Molecular Formula | C22H23ClN4O7S |
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| Molecular Weight | 522.97 g/mol |
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| Exact Mass | 522.10 |
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| IUPAC Name | [4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate |
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| SMILES | CNS(=O)(=O)Nc1cccc(Cc2c(CC(N)=O)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1 |
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| InChI | InChI=1S/C22H23ClN4O7S/c1-25-35(31,32)26-13-6-4-5-12(7-13)8-16-14(10-20(24)28)15-9-17(23)19(34-22(30)27(2)3)11-18(15)33-21(16)29/h4-7,9,11,25-26H,8,10H2,1-3H3,(H2,24,28) |
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| InChIKey | VMPITKPUCNGRRE-UHFFFAOYSA-N |
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| XLogP | 2.00 |
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| TPSA | 161.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.97 |
| LogP ≤ 5 | 2.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 59139338) is [4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is CNS(=O)(=O)Nc1cccc(Cc2c(CC(N)=O)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1.
What is the InChIKey of [4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is VMPITKPUCNGRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O7S/c1-25-35(31,32)26-13-6-4-5-12(7-13)8-16-14(10-20(24)28)15-9-17(23)19(34-22(30)27(2)3)11-18(15)33-21(16)29/h4-7,9,11,25-26H,8,10H2,1-3H3,(H2,24,28).
What are the key properties of [4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 522.97 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 59139338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).