2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C25H21F2N3O3S2 — CID 118543697

IUPAC2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc(C3CCOCC3)sc2-c2ccncc2)c1)c1cc(F)ccc1F
InChIInChI=1S/C25H21F2N3O3S2/c26-19-4-5-21(27)22(15-19)35(31,32)30-20-3-1-2-18(14-20)23-24(16-6-10-28-11-7-16)34-25(29-23)17-8-12-33-13-9-17/h1-7,10-11,14-15,17,30H,8-9,12-13H2
InChIKeyNZBKGYGMNJMHFM-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.85
Rot. Bonds6

About 2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 118543697) has the molecular formula C25H21F2N3O3S2 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
PubChem CID118543697
Molecular FormulaC25H21F2N3O3S2
Molecular Weight513.59 g/mol
Exact Mass513.10
IUPAC Name2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc(C3CCOCC3)sc2-c2ccncc2)c1)c1cc(F)ccc1F
InChIInChI=1S/C25H21F2N3O3S2/c26-19-4-5-21(27)22(15-19)35(31,32)30-20-3-1-2-18(14-20)23-24(16-6-10-28-11-7-16)34-25(29-23)17-8-12-33-13-9-17/h1-7,10-11,14-15,17,30H,8-9,12-13H2
InChIKeyNZBKGYGMNJMHFM-UHFFFAOYSA-N
XLogP5.85
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazole
CID 148845927
N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
CID 118543265
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
2,5-difluoro-N-[2-fluoro-3-[2-(oxan-4-yl)-5-(1-oxidopyridin-1-ium-4-yl)-1,3-thiazol-4-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide
CID 140622934
2,5-difluoro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 9240048
2,5-difluoro-N-[2-fluoro-3-(2-piperidin-4-yl-5-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]-N-(methoxymethyl)benzenesulfonamide
CID 118543258
2,5-difluoro-N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]benzenesulfonamide
CID 121024250
[(Z)-3-amino-2-[3-[(2,5-difluorophenyl)sulfonylamino]phenyl]-1-pyridin-4-ylprop-2-enylidene]azanium
CID 163766864
2,5-difluoro-N-[2-fluoro-3-[5-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
CID 123647838
N-[4-[4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
CID 123943317
4-[3-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1-(oxan-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid
CID 118413126
4-[2-(1-cyclopropylpiperidin-4-yl)-4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-1,3-thiazol-5-yl]pyridin-2-amine
CID 159488926

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 118543697) is 2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nc(C3CCOCC3)sc2-c2ccncc2)c1)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is NZBKGYGMNJMHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3S2/c26-19-4-5-21(27)22(15-19)35(31,32)30-20-3-1-2-18(14-20)23-24(16-6-10-28-11-7-16)34-25(29-23)17-8-12-33-13-9-17/h1-7,10-11,14-15,17,30H,8-9,12-13H2.
What are the key properties of 2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?
2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 513.59 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[3-[2-(oxan-4-yl)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 118543697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).