5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide

C18H23ClF2N4O2S2 — CID 145336079

IUPAC5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCCCCNC2CCCC2)cc1F
InChIInChI=1S/C18H23ClF2N4O2S2/c19-13-9-16(29(26,27)25-18-24-11-17(21)28-18)14(20)10-15(13)23-8-4-3-7-22-12-5-1-2-6-12/h9-12,22-23H,1-8H2,(H,24,25)
InChIKeyWDTRFZFWLAVCJN-UHFFFAOYSA-N
MW464.99 g/mol
LogP4.60
Rot. Bonds10

About 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 145336079) has the molecular formula C18H23ClF2N4O2S2 and a molecular weight of 464.99 g/mol. Its IUPAC name is 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID145336079
Molecular FormulaC18H23ClF2N4O2S2
Molecular Weight464.99 g/mol
Exact Mass464.09
IUPAC Name5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCCCCNC2CCCC2)cc1F
InChIInChI=1S/C18H23ClF2N4O2S2/c19-13-9-16(29(26,27)25-18-24-11-17(21)28-18)14(20)10-15(13)23-8-4-3-7-22-12-5-1-2-6-12/h9-12,22-23H,1-8H2,(H,24,25)
InChIKeyWDTRFZFWLAVCJN-UHFFFAOYSA-N
XLogP4.60
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide
CID 149461212
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[4-[[(2S,4S)-4-hydroxypyrrolidin-2-yl]methylamino]butylamino]benzenesulfonamide
CID 129243452
4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 129243488
5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251785
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(propan-2-ylamino)hexylamino]benzenesulfonamide
CID 130454876
5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454856
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide
CID 130454790
5-chloro-2-fluoro-4-[4-(hydroxyamino)butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258417
5-chloro-4-[[5,5-dimethyl-2-(methylamino)hexyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454862
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (CID 145336079) is 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCCCCNC2CCCC2)cc1F.
What is the InChIKey of 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is WDTRFZFWLAVCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF2N4O2S2/c19-13-9-16(29(26,27)25-18-24-11-17(21)28-18)14(20)10-15(13)23-8-4-3-7-22-12-5-1-2-6-12/h9-12,22-23H,1-8H2,(H,24,25).
What are the key properties of 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 464.99 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 145336079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).