methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate

C24H22N2O7S — CID 133179570

IUPACmethyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1ccc(C2CC(=O)c3cc4c(cc3-n3cccc32)OCCO4)cc1
InChIInChI=1S/C24H22N2O7S/c1-31-24(28)14-34(29,30)25-16-6-4-15(5-7-16)17-11-21(27)18-12-22-23(33-10-9-32-22)13-20(18)26-8-2-3-19(17)26/h2-8,12-13,17,25H,9-11,14H2,1H3
InChIKeyUZLYPLFNMJYPSG-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.88
Rot. Bonds5

About methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate

methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate (PubChem CID 133179570) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate
PubChem CID133179570
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Namemethyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1ccc(C2CC(=O)c3cc4c(cc3-n3cccc32)OCCO4)cc1
InChIInChI=1S/C24H22N2O7S/c1-31-24(28)14-34(29,30)25-16-6-4-15(5-7-16)17-11-21(27)18-12-22-23(33-10-9-32-22)13-20(18)26-8-2-3-19(17)26/h2-8,12-13,17,25H,9-11,14H2,1H3
InChIKeyUZLYPLFNMJYPSG-UHFFFAOYSA-N
XLogP2.88
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate with MolForge

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Related Compounds

7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one
CID 133179539
(3S)-N-[4-[(7S)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 100609696
(3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 100609707
7-(1,3-benzodioxol-5-yl)-13,15-dioxa-2-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),3,5,10,12(16)-pentaen-9-one
CID 102388483
N-[4-[(4R)-8,9-dimethoxy-6-oxo-4,5-dihydropyrrolo[1,2-a][1]benzazepin-4-yl]phenyl]acetamide
CID 100609468
methyl 2-[[3-(methylaminomethyl)phenyl]sulfamoyl]acetate
CID 55124931
(4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747392
(4R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747393
N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71060306
methyl 2-(1,2,3,4-tetrahydroquinolin-6-ylsulfamoyl)acetate
CID 55173042
N-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-3H-pyrazol-3-yl]phenyl]ethanesulfonamide
CID 123515584
methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 138725405

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate?
The IUPAC name of methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate (CID 133179570) is methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate?
The canonical SMILES for methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate is COC(=O)CS(=O)(=O)Nc1ccc(C2CC(=O)c3cc4c(cc3-n3cccc32)OCCO4)cc1.
What is the InChIKey of methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate?
The InChIKey is UZLYPLFNMJYPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-31-24(28)14-34(29,30)25-16-6-4-15(5-7-16)17-11-21(27)18-12-22-23(33-10-9-32-22)13-20(18)26-8-2-3-19(17)26/h2-8,12-13,17,25H,9-11,14H2,1H3.
What are the key properties of methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate?
methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate has a molecular weight of 482.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl)phenyl]sulfamoyl]acetate is sourced from PubChem (CID 133179570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).