5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C17H26ClFN6O2S2 — CID 129258459

IUPAC5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCCCNCCNCCCCNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C17H26ClFN6O2S2/c1-2-5-20-8-9-21-6-3-4-7-22-15-11-14(19)16(10-13(15)18)29(26,27)25-17-23-12-24-28-17/h10-12,20-22H,2-9H2,1H3,(H,23,24,25)
InChIKeyRWJLSRIYQACQDX-UHFFFAOYSA-N
MW465.02 g/mol
LogP2.91
Rot. Bonds14

About 5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 129258459) has the molecular formula C17H26ClFN6O2S2 and a molecular weight of 465.02 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID129258459
Molecular FormulaC17H26ClFN6O2S2
Molecular Weight465.02 g/mol
Exact Mass464.12
IUPAC Name5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCCCNCCNCCCCNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C17H26ClFN6O2S2/c1-2-5-20-8-9-21-6-3-4-7-22-15-11-14(19)16(10-13(15)18)29(26,27)25-17-23-12-24-28-17/h10-12,20-22H,2-9H2,1H3,(H,23,24,25)
InChIKeyRWJLSRIYQACQDX-UHFFFAOYSA-N
XLogP2.91
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-fluoro-4-[4-(hydroxyamino)butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258417
4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 158367208
4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129251826
5-chloro-2-fluoro-4-(2-piperidin-2-ylethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 134477090
4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 146450777
N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine
CID 129258181
4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251791
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 130454787
2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid
CID 146629863
4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129251802
5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 152889703
4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251761

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 129258459) is 5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CCCNCCNCCCCNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is RWJLSRIYQACQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN6O2S2/c1-2-5-20-8-9-21-6-3-4-7-22-15-11-14(19)16(10-13(15)18)29(26,27)25-17-23-12-24-28-17/h10-12,20-22H,2-9H2,1H3,(H,23,24,25).
What are the key properties of 5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 465.02 g/mol, XLogP of 2.91, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 129258459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).