About [3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride
[3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 72546491) has the molecular formula C22H26Cl2N4O6S
and a molecular weight of 545.45 g/mol. Its IUPAC name is [3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride.
Molecular Properties
| Compound Name | [3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride |
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| PubChem CID | 72546491 |
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| Molecular Formula | C22H26Cl2N4O6S |
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| Molecular Weight | 545.45 g/mol |
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| Exact Mass | 544.10 |
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| IUPAC Name | [3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride |
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| SMILES | Cc1c(Cc2cccc(NS(=O)(=O)NCCN)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.Cl |
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| InChI | InChI=1S/C22H25ClN4O6S.ClH/c1-13-16-11-18(23)20(33-22(29)27(2)3)12-19(16)32-21(28)17(13)10-14-5-4-6-15(9-14)26-34(30,31)25-8-7-24;/h4-6,9,11-12,25-26H,7-8,10,24H2,1-3H3;1H |
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| InChIKey | IWLPRALMAZXACX-UHFFFAOYSA-N |
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| XLogP | 3.03 |
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| TPSA | 143.97 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 | 545.45 |
| LogP ≤ 5 | 3.03 |
| 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 [3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride (CID 72546491) is [3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride is Cc1c(Cc2cccc(NS(=O)(=O)NCCN)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.Cl.
What is the InChIKey of [3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is IWLPRALMAZXACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O6S.ClH/c1-13-16-11-18(23)20(33-22(29)27(2)3)12-19(16)32-21(28)17(13)10-14-5-4-6-15(9-14)26-34(30,31)25-8-7-24;/h4-6,9,11-12,25-26H,7-8,10,24H2,1-3H3;1H.
What are the key properties of [3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride?
[3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 545.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(2-aminoethylsulfamoylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 72546491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).