About acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate
acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate (PubChem CID 159700085) has the molecular formula C69H57Cl6N9O13S3
and a molecular weight of 1529.18 g/mol. Its IUPAC name is acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate.
Molecular Properties
| Compound Name | acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate |
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| PubChem CID | 159700085 |
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| Molecular Formula | C69H57Cl6N9O13S3 |
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| Molecular Weight | 1529.18 g/mol |
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| Exact Mass | 1525.14 |
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| IUPAC Name | acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate |
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| SMILES | CC(=O)O.CCOC(C)=O.CNS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1.CNS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1.CNS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1 |
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| InChI | InChI=1S/3C21H15Cl2N3O3S.C4H8O2.C2H4O2/c3*1-24-30(27,28)15-5-2-4-13(10-15)29-14-8-9-18(22)17(11-14)20-16-6-3-7-19(23)21(16)26-12-25-20;1-3-6-4(2)5;1-2(3)4/h3*2-12,24H,1H3;3H2,1-2H3;1H3,(H,3,4) |
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| InChIKey | MFRGEGHOLFHEPZ-UHFFFAOYSA-N |
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| XLogP | 16.57 |
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| TPSA | 307.14 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 100 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1529.18 |
| LogP ≤ 5 | 16.57 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |
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Frequently Asked Questions
What is the IUPAC name of acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate?
The IUPAC name of acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate (CID 159700085) is acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate.
What is the SMILES notation for acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate?
The canonical SMILES for acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate is CC(=O)O.CCOC(C)=O.CNS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1.CNS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1.CNS(=O)(=O)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate?
The InChIKey is MFRGEGHOLFHEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H15Cl2N3O3S.C4H8O2.C2H4O2/c3*1-24-30(27,28)15-5-2-4-13(10-15)29-14-8-9-18(22)17(11-14)20-16-6-3-7-19(23)21(16)26-12-25-20;1-3-6-4(2)5;1-2(3)4/h3*2-12,24H,1H3;3H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate?
acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate has a molecular weight of 1529.18 g/mol, XLogP of 16.57, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate is sourced from PubChem (CID 159700085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).