5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide

C17H23ClF2N4O2S2 — CID 130454856

IUPAC5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCNC(CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC(C)(C)C
InChIInChI=1S/C17H23ClF2N4O2S2/c1-17(2,3)7-10(21-4)8-22-13-6-12(19)14(5-11(13)18)28(25,26)24-16-23-9-15(20)27-16/h5-6,9-10,21-22H,7-8H2,1-4H3,(H,23,24)
InChIKeyUQHXPIBAOGSNET-UHFFFAOYSA-N
MW452.98 g/mol
LogP4.31
Rot. Bonds8

About 5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 130454856) has the molecular formula C17H23ClF2N4O2S2 and a molecular weight of 452.98 g/mol. Its IUPAC name is 5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID130454856
Molecular FormulaC17H23ClF2N4O2S2
Molecular Weight452.98 g/mol
Exact Mass452.09
IUPAC Name5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCNC(CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC(C)(C)C
InChIInChI=1S/C17H23ClF2N4O2S2/c1-17(2,3)7-10(21-4)8-22-13-6-12(19)14(5-11(13)18)28(25,26)24-16-23-9-15(20)27-16/h5-6,9-10,21-22H,7-8H2,1-4H3,(H,23,24)
InChIKeyUQHXPIBAOGSNET-UHFFFAOYSA-N
XLogP4.31
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[[5,5-dimethyl-2-(methylamino)hexyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454862
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-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(propan-2-ylamino)hexylamino]benzenesulfonamide
CID 130454876
5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 145336079
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 130454787
5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 129136261
5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454906
5-chloro-2-fluoro-4-[[3-(3-fluorophenyl)-2-(methylamino)propyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454779
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-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
2,5-difluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 175775889

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (CID 130454856) is 5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is CNC(CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC(C)(C)C.
What is the InChIKey of 5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is UQHXPIBAOGSNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF2N4O2S2/c1-17(2,3)7-10(21-4)8-22-13-6-12(19)14(5-11(13)18)28(25,26)24-16-23-9-15(20)27-16/h5-6,9-10,21-22H,7-8H2,1-4H3,(H,23,24).
What are the key properties of 5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 452.98 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 130454856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).