N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide

C20H23FN4O3S2 — CID 90953926

IUPACN-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide
SMILESCCC(CNc1nc(Cc2cccc(F)c2)ns1)NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H23FN4O3S2/c1-3-16(25-30(26,27)18-9-7-17(28-2)8-10-18)13-22-20-23-19(24-29-20)12-14-5-4-6-15(21)11-14/h4-11,16,25H,3,12-13H2,1-2H3,(H,22,23,24)
InChIKeyQTHXOJUNBOXMNS-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.45
Rot. Bonds10

About N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide

N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 90953926) has the molecular formula C20H23FN4O3S2 and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide
PubChem CID90953926
Molecular FormulaC20H23FN4O3S2
Molecular Weight450.56 g/mol
Exact Mass450.12
IUPAC NameN-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide
SMILESCCC(CNc1nc(Cc2cccc(F)c2)ns1)NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H23FN4O3S2/c1-3-16(25-30(26,27)18-9-7-17(28-2)8-10-18)13-22-20-23-19(24-29-20)12-14-5-4-6-15(21)11-14/h4-11,16,25H,3,12-13H2,1-2H3,(H,22,23,24)
InChIKeyQTHXOJUNBOXMNS-UHFFFAOYSA-N
XLogP3.45
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide (CID 90953926) is N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide is CCC(CNc1nc(Cc2cccc(F)c2)ns1)NS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is QTHXOJUNBOXMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S2/c1-3-16(25-30(26,27)18-9-7-17(28-2)8-10-18)13-22-20-23-19(24-29-20)12-14-5-4-6-15(21)11-14/h4-11,16,25H,3,12-13H2,1-2H3,(H,22,23,24).
What are the key properties of N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide?
N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 90953926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).