2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide

C18H17FN4O4S — CID 135156011

IUPAC2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide
SMILESCCOc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1CCO2
InChIInChI=1S/C18H17FN4O4S/c1-2-26-16-4-3-12(19)9-17(16)28(24,25)22-13-10-14-15-5-6-21-23(15)7-8-27-18(14)20-11-13/h3-6,9-11,22H,2,7-8H2,1H3
InChIKeyGRIVAIFXZYRCHH-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.68
Rot. Bonds5

About 2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide

2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide (PubChem CID 135156011) has the molecular formula C18H17FN4O4S and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide
PubChem CID135156011
Molecular FormulaC18H17FN4O4S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC Name2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide
SMILESCCOc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1CCO2
InChIInChI=1S/C18H17FN4O4S/c1-2-26-16-4-3-12(19)9-17(16)28(24,25)22-13-10-14-15-5-6-21-23(15)7-8-27-18(14)20-11-13/h3-6,9-11,22H,2,7-8H2,1H3
InChIKeyGRIVAIFXZYRCHH-UHFFFAOYSA-N
XLogP2.68
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide?
The IUPAC name of 2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide (CID 135156011) is 2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide.
What is the SMILES notation for 2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide?
The canonical SMILES for 2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide is CCOc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)-c1ccnn1CCO2.
What is the InChIKey of 2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide?
The InChIKey is GRIVAIFXZYRCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S/c1-2-26-16-4-3-12(19)9-17(16)28(24,25)22-13-10-14-15-5-6-21-23(15)7-8-27-18(14)20-11-13/h3-6,9-11,22H,2,7-8H2,1H3.
What are the key properties of 2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide?
2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide has a molecular weight of 404.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-fluoro-N-(9-oxa-5,6,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-yl)benzenesulfonamide is sourced from PubChem (CID 135156011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).