N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide

C16H23FN4O2S2 — CID 59549747

IUPACN-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C16H23FN4O2S2/c1-12(2)25(22,23)19-11-5-3-4-10-18-16-21-20-15(24-16)13-6-8-14(17)9-7-13/h6-9,12,19H,3-5,10-11H2,1-2H3,(H,18,21)
InChIKeyGDKZQDVRVNMJPJ-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.25
Rot. Bonds10

About N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide

N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide (PubChem CID 59549747) has the molecular formula C16H23FN4O2S2 and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide
PubChem CID59549747
Molecular FormulaC16H23FN4O2S2
Molecular Weight386.52 g/mol
Exact Mass386.12
IUPAC NameN-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNc1nnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C16H23FN4O2S2/c1-12(2)25(22,23)19-11-5-3-4-10-18-16-21-20-15(24-16)13-6-8-14(17)9-7-13/h6-9,12,19H,3-5,10-11H2,1-2H3,(H,18,21)
InChIKeyGDKZQDVRVNMJPJ-UHFFFAOYSA-N
XLogP3.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.25
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 N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide?
The IUPAC name of N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide (CID 59549747) is N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCCCCNc1nnc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide?
The InChIKey is GDKZQDVRVNMJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2S2/c1-12(2)25(22,23)19-11-5-3-4-10-18-16-21-20-15(24-16)13-6-8-14(17)9-7-13/h6-9,12,19H,3-5,10-11H2,1-2H3,(H,18,21).
What are the key properties of N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide?
N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide has a molecular weight of 386.52 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]pentyl]propane-2-sulfonamide is sourced from PubChem (CID 59549747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).