5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C19H16ClF2N3O3S2 — CID 134585789

IUPAC5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC(Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(CC=O)ccc1F
InChIInChI=1S/C19H16ClF2N3O3S2/c1-11(13-6-12(4-5-26)2-3-15(13)21)24-17-8-16(22)18(7-14(17)20)30(27,28)25-19-9-29-10-23-19/h2-3,5-11,24-25H,4H2,1H3
InChIKeyLBOBQPURNXTLIB-UHFFFAOYSA-N
MW471.94 g/mol
LogP4.79
Rot. Bonds8

About 5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585789) has the molecular formula C19H16ClF2N3O3S2 and a molecular weight of 471.94 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585789
Molecular FormulaC19H16ClF2N3O3S2
Molecular Weight471.94 g/mol
Exact Mass471.03
IUPAC Name5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC(Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(CC=O)ccc1F
InChIInChI=1S/C19H16ClF2N3O3S2/c1-11(13-6-12(4-5-26)2-3-15(13)21)24-17-8-16(22)18(7-14(17)20)30(27,28)25-19-9-29-10-23-19/h2-3,5-11,24-25H,4H2,1H3
InChIKeyLBOBQPURNXTLIB-UHFFFAOYSA-N
XLogP4.79
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233043
4-[[(1S)-1-[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide;formic acid
CID 134585936
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585354
5-chloro-4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585563
5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585411
5-chloro-4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586213
5-chloro-6-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
CID 146430499
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585454
2,4-difluoro-5-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 118121063
[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586258
2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160903451

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585789) is 5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CC(Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(CC=O)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is LBOBQPURNXTLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O3S2/c1-11(13-6-12(4-5-26)2-3-15(13)21)24-17-8-16(22)18(7-14(17)20)30(27,28)25-19-9-29-10-23-19/h2-3,5-11,24-25H,4H2,1H3.
What are the key properties of 5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 471.94 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).