4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C16H23ClFN5O2S2 — CID 158367208

IUPAC4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNCCCCCCCCNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C16H23ClFN5O2S2/c17-12-9-15(27(24,25)23-16-21-11-22-26-16)13(18)10-14(12)20-8-6-4-2-1-3-5-7-19/h9-11,20H,1-8,19H2,(H,21,22,23)
InChIKeyGUEDJNGJFHRYAE-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.84
Rot. Bonds12

About 4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 158367208) has the molecular formula C16H23ClFN5O2S2 and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID158367208
Molecular FormulaC16H23ClFN5O2S2
Molecular Weight435.98 g/mol
Exact Mass435.10
IUPAC Name4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNCCCCCCCCNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C16H23ClFN5O2S2/c17-12-9-15(27(24,25)23-16-21-11-22-26-16)13(18)10-14(12)20-8-6-4-2-1-3-5-7-19/h9-11,20H,1-8,19H2,(H,21,22,23)
InChIKeyGUEDJNGJFHRYAE-UHFFFAOYSA-N
XLogP3.84
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 158367208) is 4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is NCCCCCCCCNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl.
What is the InChIKey of 4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is GUEDJNGJFHRYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN5O2S2/c17-12-9-15(27(24,25)23-16-21-11-22-26-16)13(18)10-14(12)20-8-6-4-2-1-3-5-7-19/h9-11,20H,1-8,19H2,(H,21,22,23).
What are the key properties of 4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 435.98 g/mol, XLogP of 3.84, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 158367208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).