3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide

C20H20FN3O3S2 — CID 23442561

IUPAC3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cccc(F)c2)s1
InChIInChI=1S/C20H20FN3O3S2/c1-14-6-2-3-9-17(14)19(25)18-13-23-20(28-18)22-10-5-11-24-29(26,27)16-8-4-7-15(21)12-16/h2-4,6-9,12-13,24H,5,10-11H2,1H3,(H,22,23)
InChIKeyDLCHUMFICPXSNE-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.60
Rot. Bonds9

About 3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide

3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 23442561) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
PubChem CID23442561
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC Name3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cccc(F)c2)s1
InChIInChI=1S/C20H20FN3O3S2/c1-14-6-2-3-9-17(14)19(25)18-13-23-20(28-18)22-10-5-11-24-29(26,27)16-8-4-7-15(21)12-16/h2-4,6-9,12-13,24H,5,10-11H2,1H3,(H,22,23)
InChIKeyDLCHUMFICPXSNE-UHFFFAOYSA-N
XLogP3.60
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide (CID 23442561) is 3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide is Cc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cccc(F)c2)s1.
What is the InChIKey of 3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is DLCHUMFICPXSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c1-14-6-2-3-9-17(14)19(25)18-13-23-20(28-18)22-10-5-11-24-29(26,27)16-8-4-7-15(21)12-16/h2-4,6-9,12-13,24H,5,10-11H2,1H3,(H,22,23).
What are the key properties of 3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 23442561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).