4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H22ClFN4O2S2 — CID 134585910

IUPAC4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2ccccc2CCN2CCC2)cc1F
InChIInChI=1S/C21H22ClFN4O2S2/c22-17-10-20(31(28,29)26-21-13-30-14-25-21)18(23)11-19(17)24-12-16-5-2-1-4-15(16)6-9-27-7-3-8-27/h1-2,4-5,10-11,13-14,24,26H,3,6-9,12H2
InChIKeyPIVVPUBVCSHHRH-UHFFFAOYSA-N
MW481.02 g/mol
LogP4.60
Rot. Bonds9

About 4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585910) has the molecular formula C21H22ClFN4O2S2 and a molecular weight of 481.02 g/mol. Its IUPAC name is 4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585910
Molecular FormulaC21H22ClFN4O2S2
Molecular Weight481.02 g/mol
Exact Mass480.09
IUPAC Name4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2ccccc2CCN2CCC2)cc1F
InChIInChI=1S/C21H22ClFN4O2S2/c22-17-10-20(31(28,29)26-21-13-30-14-25-21)18(23)11-19(17)24-12-16-5-2-1-4-15(16)6-9-27-7-3-8-27/h1-2,4-5,10-11,13-14,24,26H,3,6-9,12H2
InChIKeyPIVVPUBVCSHHRH-UHFFFAOYSA-N
XLogP4.60
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585454
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
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-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
4-[[(1S)-1-[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide;formic acid
CID 134585936
4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585181
5-chloro-2-fluoro-4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175106146
5-chloro-2-fluoro-4-[3-(2-fluorophenyl)propoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233055
5-chloro-2-fluoro-4-[2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 135325244
5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585564

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585910) is 4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCc2ccccc2CCN2CCC2)cc1F.
What is the InChIKey of 4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is PIVVPUBVCSHHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S2/c22-17-10-20(31(28,29)26-21-13-30-14-25-21)18(23)11-19(17)24-12-16-5-2-1-4-15(16)6-9-27-7-3-8-27/h1-2,4-5,10-11,13-14,24,26H,3,6-9,12H2.
What are the key properties of 4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 481.02 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).