acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate

C69H57Cl6N9O13S3 — CID 159700085

IUPACacetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate
SMILESCC(=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
InChIInChI=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)
InChIKeyMFRGEGHOLFHEPZ-UHFFFAOYSA-N
MW1529.18 g/mol
LogP16.57
Rot. Bonds16

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 Nameacetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate
PubChem CID159700085
Molecular FormulaC69H57Cl6N9O13S3
Molecular Weight1529.18 g/mol
Exact Mass1525.14
IUPAC Nameacetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate
SMILESCC(=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
InChIInChI=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)
InChIKeyMFRGEGHOLFHEPZ-UHFFFAOYSA-N
XLogP16.57
TPSA307.14 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.18
LogP ≤ 516.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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Related Compounds

3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-methylbenzenesulfonamide
CID 46213196
3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N,N-bis(4-methoxybenzyl)-benzene-sulfonamide
CID 68666732
3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 91196980
3-({3-[4-Chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl}sulfonyl)propan-1-ol
CID 25261163
4-[3-[4-Chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol
CID 25261320
3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide
CID 46200987
3-[4-Chloro-3-(8-chloroquinazolin-4-yl)phenoxy]benzenesulfonamide
CID 46213131
3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N,N-bis(4-methoxybenzyl)benzene-sulfonamide
CID 67411696
3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-(4-methoxybenzyl)-N-methylbenzenesulfonamide
CID 67424687
3-[[4-Chloro-3-(8-chloroquinazolin-4-yl)phenoxy]methyl]benzenesulfonamide
CID 91049869
3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 91105593

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).