3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide

C25H24FN3O3S2 — CID 167859452

IUPAC3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESC=CC[C@@H](Nc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cccs2)cc1F)c1cccnc1
InChIInChI=1S/C25H24FN3O3S2/c1-2-6-24(19-7-3-12-27-16-19)28-25-11-10-22(15-23(25)26)34(30,31)29(17-20-8-4-13-32-20)18-21-9-5-14-33-21/h2-5,7-16,24,28H,1,6,17-18H2/t24-/m1/s1
InChIKeyZXSCRHJONXOAOH-XMMPIXPASA-N
MW497.62 g/mol
LogP6.00
Rot. Bonds11

About 3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide

3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 167859452) has the molecular formula C25H24FN3O3S2 and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID167859452
Molecular FormulaC25H24FN3O3S2
Molecular Weight497.62 g/mol
Exact Mass497.12
IUPAC Name3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESC=CC[C@@H](Nc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cccs2)cc1F)c1cccnc1
InChIInChI=1S/C25H24FN3O3S2/c1-2-6-24(19-7-3-12-27-16-19)28-25-11-10-22(15-23(25)26)34(30,31)29(17-20-8-4-13-32-20)18-21-9-5-14-33-21/h2-5,7-16,24,28H,1,6,17-18H2/t24-/m1/s1
InChIKeyZXSCRHJONXOAOH-XMMPIXPASA-N
XLogP6.00
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide 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 3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 167859452) is 3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide is C=CC[C@@H](Nc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cccs2)cc1F)c1cccnc1.
What is the InChIKey of 3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is ZXSCRHJONXOAOH-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24FN3O3S2/c1-2-6-24(19-7-3-12-27-16-19)28-25-11-10-22(15-23(25)26)34(30,31)29(17-20-8-4-13-32-20)18-21-9-5-14-33-21/h2-5,7-16,24,28H,1,6,17-18H2/t24-/m1/s1.
What are the key properties of 3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 497.62 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(furan-2-ylmethyl)-4-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 167859452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).