N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide

C17H15FN4O2S — CID 91588332

IUPACN-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc2c3cnccc3c3cn[nH]c3c2c1F
InChIInChI=1S/C17H15FN4O2S/c1-9(2)25(23,24)22-14-4-3-11-12-7-19-6-5-10(12)13-8-20-21-17(13)15(11)16(14)18/h3-9,22H,1-2H3,(H,20,21)
InChIKeyLOAJQKHRIXHWQK-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.55
Rot. Bonds3

About N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide

N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide (PubChem CID 91588332) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide.

Molecular Properties

Compound NameN-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide
PubChem CID91588332
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC NameN-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc2c3cnccc3c3cn[nH]c3c2c1F
InChIInChI=1S/C17H15FN4O2S/c1-9(2)25(23,24)22-14-4-3-11-12-7-19-6-5-10(12)13-8-20-21-17(13)15(11)16(14)18/h3-9,22H,1-2H3,(H,20,21)
InChIKeyLOAJQKHRIXHWQK-UHFFFAOYSA-N
XLogP3.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide?
The IUPAC name of N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide (CID 91588332) is N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide.
What is the SMILES notation for N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide?
The canonical SMILES for N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc2c3cnccc3c3cn[nH]c3c2c1F.
What is the InChIKey of N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide?
The InChIKey is LOAJQKHRIXHWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-9(2)25(23,24)22-14-4-3-11-12-7-19-6-5-10(12)13-8-20-21-17(13)15(11)16(14)18/h3-9,22H,1-2H3,(H,20,21).
What are the key properties of N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide?
N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide has a molecular weight of 358.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(17-fluoro-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,8,10,12,14,16-octaen-16-yl)propane-2-sulfonamide is sourced from PubChem (CID 91588332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).