4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide

C26H25ClF2N4O2S2 — CID 91615012

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCCN(Cc1sc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1C)c1ccccn1
InChIInChI=1S/C26H25ClF2N4O2S2/c1-4-32(25-7-5-6-14-30-25)16-24-17(2)31-26(36-24)18(3)33(23-15-20(28)10-13-22(23)29)37(34,35)21-11-8-19(27)9-12-21/h5-15,18H,4,16H2,1-3H3
InChIKeyTVNKGSQJIPYWMR-UHFFFAOYSA-N
MW563.10 g/mol
LogP6.76
Rot. Bonds9

About 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 91615012) has the molecular formula C26H25ClF2N4O2S2 and a molecular weight of 563.10 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
PubChem CID91615012
Molecular FormulaC26H25ClF2N4O2S2
Molecular Weight563.10 g/mol
Exact Mass562.11
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCCN(Cc1sc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1C)c1ccccn1
InChIInChI=1S/C26H25ClF2N4O2S2/c1-4-32(25-7-5-6-14-30-25)16-24-17(2)31-26(36-24)18(3)33(23-15-20(28)10-13-22(23)29)37(34,35)21-11-8-19(27)9-12-21/h5-15,18H,4,16H2,1-3H3
InChIKeyTVNKGSQJIPYWMR-UHFFFAOYSA-N
XLogP6.76
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-4-bromobutan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 54340799
4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
CID 56981587
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-(5-fluoro-2-propylphenyl)ethyl]benzenesulfonamide
CID 173210185
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide
CID 23401919
[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride
CID 23401791
N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 139932054
4-chloro-N-(2,5-difluorophenyl)-N-[(2R)-5-methylsulfinylpentan-2-yl]benzenesulfonamide
CID 23401714
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
CID 22275089
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-N-methylacetamide
CID 22275232

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (CID 91615012) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is CCN(Cc1sc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1C)c1ccccn1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is TVNKGSQJIPYWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O2S2/c1-4-32(25-7-5-6-14-30-25)16-24-17(2)31-26(36-24)18(3)33(23-15-20(28)10-13-22(23)29)37(34,35)21-11-8-19(27)9-12-21/h5-15,18H,4,16H2,1-3H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 563.10 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 91615012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).