4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C20H19F3N4O2S2 — CID 134585958

IUPAC4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1c(F)cc(NCc2cccc(F)c2CN2CCC2)cc1F
InChIInChI=1S/C20H19F3N4O2S2/c21-16-4-1-3-13(15(16)10-27-5-2-6-27)9-24-14-7-17(22)20(18(23)8-14)31(28,29)26-19-11-30-12-25-19/h1,3-4,7-8,11-12,24,26H,2,5-6,9-10H2
InChIKeyXZUZYSBDCBFXKV-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.18
Rot. Bonds8

About 4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585958) has the molecular formula C20H19F3N4O2S2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585958
Molecular FormulaC20H19F3N4O2S2
Molecular Weight468.53 g/mol
Exact Mass468.09
IUPAC Name4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1c(F)cc(NCc2cccc(F)c2CN2CCC2)cc1F
InChIInChI=1S/C20H19F3N4O2S2/c21-16-4-1-3-13(15(16)10-27-5-2-6-27)9-24-14-7-17(22)20(18(23)8-14)31(28,29)26-19-11-30-12-25-19/h1,3-4,7-8,11-12,24,26H,2,5-6,9-10H2
InChIKeyXZUZYSBDCBFXKV-UHFFFAOYSA-N
XLogP4.18
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585181
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
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)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
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-chloro-3-fluorophenyl]methylamino]-2,6-difluoro-3-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585540
2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585275
N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602540
5-chloro-4-[[2-chloro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134602616
3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160826613
5-chloro-2-fluoro-4-[[2-fluoro-6-[(3-methylazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134598733

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585958) is 4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1c(F)cc(NCc2cccc(F)c2CN2CCC2)cc1F.
What is the InChIKey of 4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is XZUZYSBDCBFXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S2/c21-16-4-1-3-13(15(16)10-27-5-2-6-27)9-24-14-7-17(22)20(18(23)8-14)31(28,29)26-19-11-30-12-25-19/h1,3-4,7-8,11-12,24,26H,2,5-6,9-10H2.
What are the key properties of 4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 468.53 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).