2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide

C21H14F3N5O2S — CID 91396233

IUPAC2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide
SMILESCNc1cc2c(cn1)c1ccc(NS(=O)(=O)c3cc(F)ccc3F)c(F)c1c1[nH]ncc21
InChIInChI=1S/C21H14F3N5O2S/c1-25-18-7-12-13(8-26-18)11-3-5-16(20(24)19(11)21-14(12)9-27-28-21)29-32(30,31)17-6-10(22)2-4-15(17)23/h2-9,29H,1H3,(H,25,26)(H,27,28)
InChIKeyCCQISLLLSLTSIW-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.52
Rot. Bonds4

About 2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide

2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide (PubChem CID 91396233) has the molecular formula C21H14F3N5O2S and a molecular weight of 457.44 g/mol. Its IUPAC name is 2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide
PubChem CID91396233
Molecular FormulaC21H14F3N5O2S
Molecular Weight457.44 g/mol
Exact Mass457.08
IUPAC Name2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide
SMILESCNc1cc2c(cn1)c1ccc(NS(=O)(=O)c3cc(F)ccc3F)c(F)c1c1[nH]ncc21
InChIInChI=1S/C21H14F3N5O2S/c1-25-18-7-12-13(8-26-18)11-3-5-16(20(24)19(11)21-14(12)9-27-28-21)29-32(30,31)17-6-10(22)2-4-15(17)23/h2-9,29H,1H3,(H,25,26)(H,27,28)
InChIKeyCCQISLLLSLTSIW-UHFFFAOYSA-N
XLogP4.52
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide (CID 91396233) is 2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide is CNc1cc2c(cn1)c1ccc(NS(=O)(=O)c3cc(F)ccc3F)c(F)c1c1[nH]ncc21.
What is the InChIKey of 2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide?
The InChIKey is CCQISLLLSLTSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O2S/c1-25-18-7-12-13(8-26-18)11-3-5-16(20(24)19(11)21-14(12)9-27-28-21)29-32(30,31)17-6-10(22)2-4-15(17)23/h2-9,29H,1H3,(H,25,26)(H,27,28).
What are the key properties of 2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide?
2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide has a molecular weight of 457.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[17-fluoro-9-(methylamino)-3,4,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7,9,11,14,16-octaen-16-yl]benzenesulfonamide is sourced from PubChem (CID 91396233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).