4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C19H18F3N3O2S2 — CID 134585164

IUPAC4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCCc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1N[C@@H](C)c1cc(F)ccc1F
InChIInChI=1S/C19H18F3N3O2S2/c1-3-12-6-18(29(26,27)25-19-9-28-10-23-19)16(22)8-17(12)24-11(2)14-7-13(20)4-5-15(14)21/h4-11,24-25H,3H2,1-2H3/t11-/m0/s1
InChIKeyUWMFNJRXHSIHBO-NSHDSACASA-N
MW441.50 g/mol
LogP5.10
Rot. Bonds7

About 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585164) has the molecular formula C19H18F3N3O2S2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585164
Molecular FormulaC19H18F3N3O2S2
Molecular Weight441.50 g/mol
Exact Mass441.08
IUPAC Name4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCCc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1N[C@@H](C)c1cc(F)ccc1F
InChIInChI=1S/C19H18F3N3O2S2/c1-3-12-6-18(29(26,27)25-19-9-28-10-23-19)16(22)8-17(12)24-11(2)14-7-13(20)4-5-15(14)21/h4-11,24-25H,3H2,1-2H3/t11-/m0/s1
InChIKeyUWMFNJRXHSIHBO-NSHDSACASA-N
XLogP5.10
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585164) is 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CCc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1N[C@@H](C)c1cc(F)ccc1F.
What is the InChIKey of 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is UWMFNJRXHSIHBO-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F3N3O2S2/c1-3-12-6-18(29(26,27)25-19-9-28-10-23-19)16(22)8-17(12)24-11(2)14-7-13(20)4-5-15(14)21/h4-11,24-25H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 441.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-5-ethyl-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).