5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H21ClF2N4O2S2 — CID 134598733

IUPAC5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC1CN(Cc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C21H21ClF2N4O2S2/c1-13-8-28(9-13)10-14-3-2-4-17(23)15(14)7-25-19-6-18(24)20(5-16(19)22)32(29,30)27-21-11-31-12-26-21/h2-6,11-13,25,27H,7-10H2,1H3
InChIKeyWJXAOKJCVHSSCS-UHFFFAOYSA-N
MW499.01 g/mol
LogP4.94
Rot. Bonds8

About 5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134598733) has the molecular formula C21H21ClF2N4O2S2 and a molecular weight of 499.01 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134598733
Molecular FormulaC21H21ClF2N4O2S2
Molecular Weight499.01 g/mol
Exact Mass498.08
IUPAC Name5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC1CN(Cc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=1S/C21H21ClF2N4O2S2/c1-13-8-28(9-13)10-14-3-2-4-17(23)15(14)7-25-19-6-18(24)20(5-16(19)22)32(29,30)27-21-11-31-12-26-21/h2-6,11-13,25,27H,7-10H2,1H3
InChIKeyWJXAOKJCVHSSCS-UHFFFAOYSA-N
XLogP4.94
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
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-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-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585910
2,6-difluoro-4-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585332
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
[[5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methoxyazetidin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
CID 134585599
2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 158458399
4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585454
2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585192
5-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-N-(1,3-thiazol-4-yl)-6-(trifluoromethyl)pyridine-2-sulfonamide
CID 146430478
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134598733) is 5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CC1CN(Cc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1.
What is the InChIKey of 5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is WJXAOKJCVHSSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S2/c1-13-8-28(9-13)10-14-3-2-4-17(23)15(14)7-25-19-6-18(24)20(5-16(19)22)32(29,30)27-21-11-31-12-26-21/h2-6,11-13,25,27H,7-10H2,1H3.
What are the key properties of 5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 499.01 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134598733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).