3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline

C21H19F4N3O2S2 — CID 160826613

IUPAC3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
SMILESO=S(=O)(Cc1cscn1)c1c(F)cc(NCc2c(F)cccc2CN2CC(F)C2)cc1F
InChIInChI=1S/C21H19F4N3O2S2/c22-14-8-28(9-14)7-13-2-1-3-18(23)17(13)6-26-15-4-19(24)21(20(25)5-15)32(29,30)11-16-10-31-12-27-16/h1-5,10,12,14,26H,6-9,11H2
InChIKeySMFIXAMTIKAQAN-UHFFFAOYSA-N
MW485.53 g/mol
LogP4.30
Rot. Bonds8

About 3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline

3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline (PubChem CID 160826613) has the molecular formula C21H19F4N3O2S2 and a molecular weight of 485.53 g/mol. Its IUPAC name is 3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
PubChem CID160826613
Molecular FormulaC21H19F4N3O2S2
Molecular Weight485.53 g/mol
Exact Mass485.09
IUPAC Name3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
SMILESO=S(=O)(Cc1cscn1)c1c(F)cc(NCc2c(F)cccc2CN2CC(F)C2)cc1F
InChIInChI=1S/C21H19F4N3O2S2/c22-14-8-28(9-14)7-13-2-1-3-18(23)17(13)6-26-15-4-19(24)21(20(25)5-15)32(29,30)11-16-10-31-12-27-16/h1-5,10,12,14,26H,6-9,11H2
InChIKeySMFIXAMTIKAQAN-UHFFFAOYSA-N
XLogP4.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-difluoro-4-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585332
2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585192
N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline
CID 158531053
[[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
CID 134586095
4-[[2-(2-azabicyclo[2.1.1]hex-3-en-2-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155061407
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
2-chloro-N-[(2-ethyl-6-fluorophenyl)methyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 158458399
4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585181
5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134598733
[4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586553
4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 134602259
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline?
The IUPAC name of 3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline (CID 160826613) is 3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline.
What is the SMILES notation for 3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline?
The canonical SMILES for 3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline is O=S(=O)(Cc1cscn1)c1c(F)cc(NCc2c(F)cccc2CN2CC(F)C2)cc1F.
What is the InChIKey of 3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline?
The InChIKey is SMFIXAMTIKAQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2S2/c22-14-8-28(9-14)7-13-2-1-3-18(23)17(13)6-26-15-4-19(24)21(20(25)5-15)32(29,30)11-16-10-31-12-27-16/h1-5,10,12,14,26H,6-9,11H2.
What are the key properties of 3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline?
3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline has a molecular weight of 485.53 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline is sourced from PubChem (CID 160826613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).