5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide

C18H19FN4O5S — CID 162370683

IUPAC5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)CN1CC(=O)NC[C@H]1CO2
InChIInChI=1S/C18H19FN4O5S/c1-27-15-3-2-12(19)5-16(15)29(25,26)22-13-4-11-8-23-9-17(24)20-7-14(23)10-28-18(11)21-6-13/h2-6,14,22H,7-10H2,1H3,(H,20,24)/t14-/m0/s1
InChIKeySOQQLBJNCXIWQP-AWEZNQCLSA-N
MW422.44 g/mol
LogP0.72
Rot. Bonds4

About 5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide

5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide (PubChem CID 162370683) has the molecular formula C18H19FN4O5S and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide
PubChem CID162370683
Molecular FormulaC18H19FN4O5S
Molecular Weight422.44 g/mol
Exact Mass422.11
IUPAC Name5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)CN1CC(=O)NC[C@H]1CO2
InChIInChI=1S/C18H19FN4O5S/c1-27-15-3-2-12(19)5-16(15)29(25,26)22-13-4-11-8-23-9-17(24)20-7-14(23)10-28-18(11)21-6-13/h2-6,14,22H,7-10H2,1H3,(H,20,24)/t14-/m0/s1
InChIKeySOQQLBJNCXIWQP-AWEZNQCLSA-N
XLogP0.72
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide (CID 162370683) is 5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)Nc1cnc2c(c1)CN1CC(=O)NC[C@H]1CO2.
What is the InChIKey of 5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide?
The InChIKey is SOQQLBJNCXIWQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19FN4O5S/c1-27-15-3-2-12(19)5-16(15)29(25,26)22-13-4-11-8-23-9-17(24)20-7-14(23)10-28-18(11)21-6-13/h2-6,14,22H,7-10H2,1H3,(H,20,24)/t14-/m0/s1.
What are the key properties of 5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide?
5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide has a molecular weight of 422.44 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-N-[(11S)-14-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl]benzenesulfonamide is sourced from PubChem (CID 162370683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).