5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C18H13ClF3N3O2S2 — CID 134585564

IUPAC5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(NC2(c3ccc(F)cc3F)CC2)cc1F
InChIInChI=1S/C18H13ClF3N3O2S2/c19-12-6-16(29(26,27)25-17-8-28-9-23-17)14(22)7-15(12)24-18(3-4-18)11-2-1-10(20)5-13(11)21/h1-2,5-9,24-25H,3-4H2
InChIKeyOQLQGHDLSKOGHZ-UHFFFAOYSA-N
MW459.90 g/mol
LogP5.12
Rot. Bonds6

About 5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585564) has the molecular formula C18H13ClF3N3O2S2 and a molecular weight of 459.90 g/mol. Its IUPAC name is 5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585564
Molecular FormulaC18H13ClF3N3O2S2
Molecular Weight459.90 g/mol
Exact Mass459.01
IUPAC Name5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(NC2(c3ccc(F)cc3F)CC2)cc1F
InChIInChI=1S/C18H13ClF3N3O2S2/c19-12-6-16(29(26,27)25-17-8-28-9-23-17)14(22)7-15(12)24-18(3-4-18)11-2-1-10(20)5-13(11)21/h1-2,5-9,24-25H,3-4H2
InChIKeyOQLQGHDLSKOGHZ-UHFFFAOYSA-N
XLogP5.12
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.90
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585563
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406591
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585910
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585454
5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325244
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-[[2-chloro-6-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585673
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-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134598733
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233043

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585564) is 5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(NC2(c3ccc(F)cc3F)CC2)cc1F.
What is the InChIKey of 5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is OQLQGHDLSKOGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2S2/c19-12-6-16(29(26,27)25-17-8-28-9-23-17)14(22)7-15(12)24-18(3-4-18)11-2-1-10(20)5-13(11)21/h1-2,5-9,24-25H,3-4H2.
What are the key properties of 5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 459.90 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).