2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H20F4N4O2S2 — CID 134585192

IUPAC2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1c(F)cc(NCc2c(F)cccc2CN2CC[C@H](F)C2)cc1F
InChIInChI=1S/C21H20F4N4O2S2/c22-14-4-5-29(10-14)9-13-2-1-3-17(23)16(13)8-26-15-6-18(24)21(19(25)7-15)33(30,31)28-20-11-32-12-27-20/h1-3,6-7,11-12,14,26,28H,4-5,8-10H2/t14-/m0/s1
InChIKeyUGFDTOGHYILQCQ-AWEZNQCLSA-N
MW500.54 g/mol
LogP4.52
Rot. Bonds8

About 2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585192) has the molecular formula C21H20F4N4O2S2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585192
Molecular FormulaC21H20F4N4O2S2
Molecular Weight500.54 g/mol
Exact Mass500.10
IUPAC Name2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1c(F)cc(NCc2c(F)cccc2CN2CC[C@H](F)C2)cc1F
InChIInChI=1S/C21H20F4N4O2S2/c22-14-4-5-29(10-14)9-13-2-1-3-17(23)16(13)8-26-15-6-18(24)21(19(25)7-15)33(30,31)28-20-11-32-12-27-20/h1-3,6-7,11-12,14,26,28H,4-5,8-10H2/t14-/m0/s1
InChIKeyUGFDTOGHYILQCQ-AWEZNQCLSA-N
XLogP4.52
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
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)phenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585181
3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160826613
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
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
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-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 134602259
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
5-[[2-(1-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-3-fluoro-6-methyl-N-(1,3-thiazol-4-yl)pyridine-2-sulfonamide
CID 146565804

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585192) is 2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1c(F)cc(NCc2c(F)cccc2CN2CC[C@H](F)C2)cc1F.
What is the InChIKey of 2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is UGFDTOGHYILQCQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20F4N4O2S2/c22-14-4-5-29(10-14)9-13-2-1-3-17(23)16(13)8-26-15-6-18(24)21(19(25)7-15)33(30,31)28-20-11-32-12-27-20/h1-3,6-7,11-12,14,26,28H,4-5,8-10H2/t14-/m0/s1.
What are the key properties of 2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 500.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).