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

C20H28FN3O2S2 — CID 20651605

IUPACN-[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
SMILESCC(C)S(=O)(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIInChI=1S/C20H28FN3O2S2/c1-14(2)28(25,26)23-12-5-3-4-11-22-20-24-19-17-13-16(21)10-9-15(17)7-6-8-18(19)27-20/h9-10,13-14,23H,3-8,11-12H2,1-2H3,(H,22,24)
InChIKeySGGBULVSXBNZCT-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.35
Rot. Bonds9

About 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

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 (PubChem CID 20651605) has the molecular formula C20H28FN3O2S2 and a molecular weight of 425.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID20651605
Molecular FormulaC20H28FN3O2S2
Molecular Weight425.60 g/mol
Exact Mass425.16
IUPAC NameN-[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
SMILESCC(C)S(=O)(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIInChI=1S/C20H28FN3O2S2/c1-14(2)28(25,26)23-12-5-3-4-11-22-20-24-19-17-13-16(21)10-9-15(17)7-6-8-18(19)27-20/h9-10,13-14,23H,3-8,11-12H2,1-2H3,(H,22,24)
InChIKeySGGBULVSXBNZCT-UHFFFAOYSA-N
XLogP4.35
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)S(=O)(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2.
What is the InChIKey of 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?
The InChIKey is SGGBULVSXBNZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2S2/c1-14(2)28(25,26)23-12-5-3-4-11-22-20-24-19-17-13-16(21)10-9-15(17)7-6-8-18(19)27-20/h9-10,13-14,23H,3-8,11-12H2,1-2H3,(H,22,24).
What are the key properties of 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?
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 has a molecular weight of 425.60 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20651605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).