N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide

C19H26FN3O3S2 — CID 20651606

IUPACN-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCOCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIInChI=1S/C19H26FN3O3S2/c1-13(2)28(24,25)22-9-11-26-10-8-21-19-23-18-16-12-15(20)7-6-14(16)4-3-5-17(18)27-19/h6-7,12-13,22H,3-5,8-11H2,1-2H3,(H,21,23)
InChIKeyFEOJWKNLVWAOGQ-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.19
Rot. Bonds9

About N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide

N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide (PubChem CID 20651606) has the molecular formula C19H26FN3O3S2 and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide
PubChem CID20651606
Molecular FormulaC19H26FN3O3S2
Molecular Weight427.57 g/mol
Exact Mass427.14
IUPAC NameN-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCOCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIInChI=1S/C19H26FN3O3S2/c1-13(2)28(24,25)22-9-11-26-10-8-21-19-23-18-16-12-15(20)7-6-14(16)4-3-5-17(18)27-19/h6-7,12-13,22H,3-5,8-11H2,1-2H3,(H,21,23)
InChIKeyFEOJWKNLVWAOGQ-UHFFFAOYSA-N
XLogP3.19
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide with MolForge

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Related Compounds

N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]ethanesulfonamide
CID 9887852
N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]methanesulfonamide
CID 9908801
N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide
CID 22253974
N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methanesulfonamide
CID 9801629
CID 9847327
CID 9847327
N-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]methanesulfonamide
CID 9888553
CID 20651581
CID 20651581
N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]propane-2-sulfonamide
CID 20651605
N-[5-[(9-fluoro-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-yl)amino]pentyl]methanesulfonamide
CID 22254110
4-[(9-Fluoro-5,6-dihydro-4H-3-thia-1-aza-benzo[e]azulen-2-ylamino)-methyl]-piperidine-1-carboxylic acid ethyl ester
CID 10111791
1-{4-[(9-Fluoro-5,6-dihydro-4H-3-thia-1-aza-benzo[e]azulen-2-ylamino)-methyl]-piperidin-1-yl}-2-methoxy-ethanone
CID 10111792
{4-[(9-Fluoro-5,6-dihydro-4H-3-thia-1-aza-benzo[e]azulen-2-ylamino)-methyl]-cyclohexyl}-carbamic acid methyl ester
CID 44460919

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide?
The IUPAC name of N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide (CID 20651606) is N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCOCCNc1nc2c(s1)CCCc1ccc(F)cc1-2.
What is the InChIKey of N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide?
The InChIKey is FEOJWKNLVWAOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3S2/c1-13(2)28(24,25)22-9-11-26-10-8-21-19-23-18-16-12-15(20)7-6-14(16)4-3-5-17(18)27-19/h6-7,12-13,22H,3-5,8-11H2,1-2H3,(H,21,23).
What are the key properties of N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide?
N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide has a molecular weight of 427.57 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]ethoxy]ethyl]propane-2-sulfonamide is sourced from PubChem (CID 20651606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).