4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide

C21H19ClN2O5S — CID 4892538

IUPAC4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCC5)cc1
InChIInChI=1S/C21H19ClN2O5S/c22-18-8-16-14-2-1-3-15(14)21(25)29-19(16)17-10-24(11-28-20(17)18)9-12-4-6-13(7-5-12)30(23,26)27/h4-8H,1-3,9-11H2,(H2,23,26,27)
InChIKeyPCENORCHWVPLIJ-UHFFFAOYSA-N
MW446.91 g/mol
LogP2.93
Rot. Bonds3

About 4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide

4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide (PubChem CID 4892538) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide
PubChem CID4892538
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCC5)cc1
InChIInChI=1S/C21H19ClN2O5S/c22-18-8-16-14-2-1-3-15(14)21(25)29-19(16)17-10-24(11-28-20(17)18)9-12-4-6-13(7-5-12)30(23,26)27/h4-8H,1-3,9-11H2,(H2,23,26,27)
InChIKeyPCENORCHWVPLIJ-UHFFFAOYSA-N
XLogP2.93
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide (CID 4892538) is 4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CN2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCC5)cc1.
What is the InChIKey of 4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide?
The InChIKey is PCENORCHWVPLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c22-18-8-16-14-2-1-3-15(14)21(25)29-19(16)17-10-24(11-28-20(17)18)9-12-4-6-13(7-5-12)30(23,26)27/h4-8H,1-3,9-11H2,(H2,23,26,27).
What are the key properties of 4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide?
4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide has a molecular weight of 446.91 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-chloro-16-oxo-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 4892538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).