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

C23H25F3N4O3S2 — CID 134585275

IUPAC2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN(Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)CC1(C)COC1
InChIInChI=1S/C23H25F3N4O3S2/c1-23(12-33-13-23)11-30(2)9-15-4-3-5-18(24)17(15)8-27-16-6-19(25)22(20(26)7-16)35(31,32)29-21-10-34-14-28-21/h3-7,10,14,27,29H,8-9,11-13H2,1-2H3
InChIKeyMSQDIHBIDRIFKN-UHFFFAOYSA-N
MW526.61 g/mol
LogP4.44
Rot. Bonds10

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

2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585275) has the molecular formula C23H25F3N4O3S2 and a molecular weight of 526.61 g/mol. Its IUPAC name is 2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585275
Molecular FormulaC23H25F3N4O3S2
Molecular Weight526.61 g/mol
Exact Mass526.13
IUPAC Name2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN(Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)CC1(C)COC1
InChIInChI=1S/C23H25F3N4O3S2/c1-23(12-33-13-23)11-30(2)9-15-4-3-5-18(24)17(15)8-27-16-6-19(25)22(20(26)7-16)35(31,32)29-21-10-34-14-28-21/h3-7,10,14,27,29H,8-9,11-13H2,1-2H3
InChIKeyMSQDIHBIDRIFKN-UHFFFAOYSA-N
XLogP4.44
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155061433
4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585181
6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
CID 146430403
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-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
[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
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
3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160826613

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 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) is 2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN(Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)CC1(C)COC1.
What is the InChIKey of 2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is MSQDIHBIDRIFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S2/c1-23(12-33-13-23)11-30(2)9-15-4-3-5-18(24)17(15)8-27-16-6-19(25)22(20(26)7-16)35(31,32)29-21-10-34-14-28-21/h3-7,10,14,27,29H,8-9,11-13H2,1-2H3.
What are the key properties of 2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 526.61 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[2-fluoro-6-[[methyl-[(3-methyloxetan-3-yl)methyl]amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).