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

C17H21ClF2N4O2S2 — CID 130454790

IUPAC5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide
SMILESCNC(CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC1(C)CC1
InChIInChI=1S/C17H21ClF2N4O2S2/c1-17(3-4-17)7-10(21-2)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,3-4,7-8H2,1-2H3,(H,23,24)
InChIKeyLUSWSESLUVPREY-UHFFFAOYSA-N
MW450.96 g/mol
LogP4.07
Rot. Bonds9

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

5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide (PubChem CID 130454790) has the molecular formula C17H21ClF2N4O2S2 and a molecular weight of 450.96 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide
PubChem CID130454790
Molecular FormulaC17H21ClF2N4O2S2
Molecular Weight450.96 g/mol
Exact Mass450.08
IUPAC Name5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide
SMILESCNC(CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC1(C)CC1
InChIInChI=1S/C17H21ClF2N4O2S2/c1-17(3-4-17)7-10(21-2)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,3-4,7-8H2,1-2H3,(H,23,24)
InChIKeyLUSWSESLUVPREY-UHFFFAOYSA-N
XLogP4.07
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-(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
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-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
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-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide (CID 130454790) is 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide is CNC(CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC1(C)CC1.
What is the InChIKey of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide?
The InChIKey is LUSWSESLUVPREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N4O2S2/c1-17(3-4-17)7-10(21-2)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,3-4,7-8H2,1-2H3,(H,23,24).
What are the key properties of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide?
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide has a molecular weight of 450.96 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide is sourced from PubChem (CID 130454790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).