2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C30H31F3N6O5S3 — CID 58345872

IUPAC2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCS(=O)(=O)N1CCC(Cc2nccc(-c3sc(N4CCOCC4)nc3-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
InChIInChI=1S/C30H31F3N6O5S3/c1-46(40,41)39-11-8-19(9-12-39)17-26-34-10-7-24(35-26)29-28(36-30(45-29)38-13-15-44-16-14-38)21-3-2-4-23(27(21)33)37-47(42,43)25-18-20(31)5-6-22(25)32/h2-7,10,18-19,37H,8-9,11-17H2,1H3
InChIKeyYFGPAZJIDQIFOJ-UHFFFAOYSA-N
MW708.81 g/mol
LogP4.54
Rot. Bonds9

About 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 58345872) has the molecular formula C30H31F3N6O5S3 and a molecular weight of 708.81 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID58345872
Molecular FormulaC30H31F3N6O5S3
Molecular Weight708.81 g/mol
Exact Mass708.15
IUPAC Name2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESCS(=O)(=O)N1CCC(Cc2nccc(-c3sc(N4CCOCC4)nc3-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
InChIInChI=1S/C30H31F3N6O5S3/c1-46(40,41)39-11-8-19(9-12-39)17-26-34-10-7-24(35-26)29-28(36-30(45-29)38-13-15-44-16-14-38)21-3-2-4-23(27(21)33)37-47(42,43)25-18-20(31)5-6-22(25)32/h2-7,10,18-19,37H,8-9,11-17H2,1H3
InChIKeyYFGPAZJIDQIFOJ-UHFFFAOYSA-N
XLogP4.54
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.81
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[2-cyclobutyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 58345923
3-[5-(2-chloropyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-4-yl]-N-(2,5-difluorophenyl)sulfanyl-2-fluoroaniline
CID 143891451
2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 163708901
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]furan-3-sulfonamide;N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide;4-[4-[2-chloro-3-[(2,5-difluorophenyl)sulfonylmethyl]phenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine;4-[4-[2-chloro-3-(furan-2-ylsulfonylmethyl)phenyl]-2-morpholin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 159646995
N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 149289199
tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid
CID 67311304
N-[2-chloro-3-[5-[2-(2-methylpropylamino)pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfinamide
CID 143891595
4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid
CID 118413126
N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 169078383
[1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66915103
2,5-difluoro-N-[2-fluoro-3-[5-[2-[(4S)-3-(methoxymethyl)-4-methyl-2-oxoimidazolidin-1-yl]-4-pyridinyl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 118543700
2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58575785

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 58345872) is 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CS(=O)(=O)N1CCC(Cc2nccc(-c3sc(N4CCOCC4)nc3-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1.
What is the InChIKey of 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is YFGPAZJIDQIFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O5S3/c1-46(40,41)39-11-8-19(9-12-39)17-26-34-10-7-24(35-26)29-28(36-30(45-29)38-13-15-44-16-14-38)21-3-2-4-23(27(21)33)37-47(42,43)25-18-20(31)5-6-22(25)32/h2-7,10,18-19,37H,8-9,11-17H2,1H3.
What are the key properties of 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 708.81 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-fluoro-3-[5-[2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58345872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).