9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one

C28H30N2O7S — CID 169411444

IUPAC9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
SMILESCOc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(S(=O)(=O)c1ccccc1OC)CC3
InChIInChI=1S/C28H30N2O7S/c1-34-23-9-3-4-10-26(23)38(32,33)30-13-11-19-16-25-24(35-2)17-22(19)28(30)20-7-5-8-21(15-20)36-14-6-12-29-27(31)18-37-25/h3-5,7-10,15-17,28H,6,11-14,18H2,1-2H3,(H,29,31)
InChIKeyHDVNIUALDHQHOT-UHFFFAOYSA-N
MW538.62 g/mol
LogP3.32
Rot. Bonds4

About 9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one

9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one (PubChem CID 169411444) has the molecular formula C28H30N2O7S and a molecular weight of 538.62 g/mol. Its IUPAC name is 9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one.

Molecular Properties

Compound Name9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
PubChem CID169411444
Molecular FormulaC28H30N2O7S
Molecular Weight538.62 g/mol
Exact Mass538.18
IUPAC Name9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
SMILESCOc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(S(=O)(=O)c1ccccc1OC)CC3
InChIInChI=1S/C28H30N2O7S/c1-34-23-9-3-4-10-26(23)38(32,33)30-13-11-19-16-25-24(35-2)17-22(19)28(30)20-7-5-8-21(15-20)36-14-6-12-29-27(31)18-37-25/h3-5,7-10,15-17,28H,6,11-14,18H2,1-2H3,(H,29,31)
InChIKeyHDVNIUALDHQHOT-UHFFFAOYSA-N
XLogP3.32
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-9-methoxy-13-oxo-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaene
CID 169421562
9-methoxy-3-[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-yl]sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169420047
9-methoxy-3-(4-methylsulfonylbenzoyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170510971
3-(2,3-dihydro-1-benzofuran-5-carbonyl)-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170509259
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170510661
9-methoxy-3-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169411715
3-[3-(4-chloropyrazol-1-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169410590
9-methoxy-3-(tetrazolo[1,5-a]pyridine-6-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169410589
3-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170502594
3-(2-amino-1,3-benzothiazole-5-carbonyl)-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 169411163
9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170503686
3-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170504916

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?
The IUPAC name of 9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one (CID 169411444) is 9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one.
What is the SMILES notation for 9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?
The canonical SMILES for 9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one is COc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(S(=O)(=O)c1ccccc1OC)CC3.
What is the InChIKey of 9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?
The InChIKey is HDVNIUALDHQHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7S/c1-34-23-9-3-4-10-26(23)38(32,33)30-13-11-19-16-25-24(35-2)17-22(19)28(30)20-7-5-8-21(15-20)36-14-6-12-29-27(31)18-37-25/h3-5,7-10,15-17,28H,6,11-14,18H2,1-2H3,(H,29,31).
What are the key properties of 9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?
9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one has a molecular weight of 538.62 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-(2-methoxyphenyl)sulfonyl-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one is sourced from PubChem (CID 169411444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).