N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide

C17H19FN4O2S3 — CID 66878841

IUPACN-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide
SMILESCc1cc(Cc2nsc(NCCCNS(=O)(=O)c3cccs3)n2)ccc1F
InChIInChI=1S/C17H19FN4O2S3/c1-12-10-13(5-6-14(12)18)11-15-21-17(26-22-15)19-7-3-8-20-27(23,24)16-4-2-9-25-16/h2,4-6,9-10,20H,3,7-8,11H2,1H3,(H,19,21,22)
InChIKeyAACKUQSTEFSHEK-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.42
Rot. Bonds9

About N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide

N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide (PubChem CID 66878841) has the molecular formula C17H19FN4O2S3 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide
PubChem CID66878841
Molecular FormulaC17H19FN4O2S3
Molecular Weight426.56 g/mol
Exact Mass426.07
IUPAC NameN-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide
SMILESCc1cc(Cc2nsc(NCCCNS(=O)(=O)c3cccs3)n2)ccc1F
InChIInChI=1S/C17H19FN4O2S3/c1-12-10-13(5-6-14(12)18)11-15-21-17(26-22-15)19-7-3-8-20-27(23,24)16-4-2-9-25-16/h2,4-6,9-10,20H,3,7-8,11H2,1H3,(H,19,21,22)
InChIKeyAACKUQSTEFSHEK-UHFFFAOYSA-N
XLogP3.42
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide
CID 66878799
N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 66878768
4-methoxy-N-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]benzenesulfonamide
CID 59362047
N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide
CID 66878303
N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide
CID 66879324
N-(3-aminopropyl)thiophene-2-sulfonamide;hydrochloride
CID 119962042
N-pentylthiophene-2-sulfonamide
CID 5150701
N-dodecylthiophene-2-sulfonamide
CID 19681497
N-[3-(4-methoxyphenyl)propyl]thiophene-2-sulfonamide
CID 47330584
N-[2-(methylamino)ethyl]thiophene-2-sulfonamide
CID 62658549
N-[(3,4,5-trifluorophenyl)methyl]thiophene-2-sulfonamide
CID 3807214
N'-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]hexane-1,6-diamine
CID 66878976

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide (CID 66878841) is N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide is Cc1cc(Cc2nsc(NCCCNS(=O)(=O)c3cccs3)n2)ccc1F.
What is the InChIKey of N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide?
The InChIKey is AACKUQSTEFSHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S3/c1-12-10-13(5-6-14(12)18)11-15-21-17(26-22-15)19-7-3-8-20-27(23,24)16-4-2-9-25-16/h2,4-6,9-10,20H,3,7-8,11H2,1H3,(H,19,21,22).
What are the key properties of N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide?
N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide has a molecular weight of 426.56 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 66878841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).