2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide

C22H24FN5O2S — CID 118274235

IUPAC2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide
SMILESCN1C=C2C(=C(C3=CCN(CCS(N)(=O)=O)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C22H24FN5O2S/c1-27-12-18(14-4-6-28(7-5-14)8-9-31(24,29)30)22-19(13-27)17-11-16(23)10-15-2-3-20(21(15)17)25-26-22/h2-4,10-11,13,26H,5-9,12H2,1H3,(H2,24,29,30)
InChIKeyMJJUUIWKAOIRPC-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.62
Rot. Bonds4

About 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide

2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide (PubChem CID 118274235) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide
PubChem CID118274235
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide
SMILESCN1C=C2C(=C(C3=CCN(CCS(N)(=O)=O)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C22H24FN5O2S/c1-27-12-18(14-4-6-28(7-5-14)8-9-31(24,29)30)22-19(13-27)17-11-16(23)10-15-2-3-20(21(15)17)25-26-22/h2-4,10-11,13,26H,5-9,12H2,1H3,(H2,24,29,30)
InChIKeyMJJUUIWKAOIRPC-UHFFFAOYSA-N
XLogP1.62
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide?
The IUPAC name of 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide (CID 118274235) is 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide.
What is the SMILES notation for 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide?
The canonical SMILES for 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide is CN1C=C2C(=C(C3=CCN(CCS(N)(=O)=O)CC3)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide?
The InChIKey is MJJUUIWKAOIRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-27-12-18(14-4-6-28(7-5-14)8-9-31(24,29)30)22-19(13-27)17-11-16(23)10-15-2-3-20(21(15)17)25-26-22/h2-4,10-11,13,26H,5-9,12H2,1H3,(H2,24,29,30).
What are the key properties of 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide?
2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide has a molecular weight of 441.53 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide is sourced from PubChem (CID 118274235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).