5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H20ClF4N5O2S2 — CID 129136256

IUPAC5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CCN(c2cc(C(F)(F)F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)CC1
InChIInChI=1S/C21H20ClF4N5O2S2/c1-30-4-6-31(7-5-30)18-8-13(21(24,25)26)2-3-16(18)28-17-10-15(23)19(9-14(17)22)35(32,33)29-20-11-34-12-27-20/h2-3,8-12,28-29H,4-7H2,1H3
InChIKeyYEYHBSMRNYXHDC-UHFFFAOYSA-N
MW550.00 g/mol
LogP5.25
Rot. Bonds6

About 5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 129136256) has the molecular formula C21H20ClF4N5O2S2 and a molecular weight of 550.00 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID129136256
Molecular FormulaC21H20ClF4N5O2S2
Molecular Weight550.00 g/mol
Exact Mass549.07
IUPAC Name5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CCN(c2cc(C(F)(F)F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)CC1
InChIInChI=1S/C21H20ClF4N5O2S2/c1-30-4-6-31(7-5-30)18-8-13(21(24,25)26)2-3-16(18)28-17-10-15(23)19(9-14(17)22)35(32,33)29-20-11-34-12-27-20/h2-3,8-12,28-29H,4-7H2,1H3
InChIKeyYEYHBSMRNYXHDC-UHFFFAOYSA-N
XLogP5.25
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.00
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129136297
5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 160829238
5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325244
3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325235
5-chloro-4-[4-chloro-2-(2-methylpiperazin-1-yl)anilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325207
N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide
CID 155016857
5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135213
5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134602616
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135856
4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585910
N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine
CID 155016603
4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585454

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 129136256) is 5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN1CCN(c2cc(C(F)(F)F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is YEYHBSMRNYXHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N5O2S2/c1-30-4-6-31(7-5-30)18-8-13(21(24,25)26)2-3-16(18)28-17-10-15(23)19(9-14(17)22)35(32,33)29-20-11-34-12-27-20/h2-3,8-12,28-29H,4-7H2,1H3.
What are the key properties of 5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 550.00 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 129136256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).