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

C17H14ClF2N3O2S2 — CID 134585550

IUPAC5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1ccccc1F
InChIInChI=1S/C17H14ClF2N3O2S2/c1-10(11-4-2-3-5-13(11)19)22-15-7-14(20)16(6-12(15)18)27(24,25)23-17-8-26-9-21-17/h2-10,22-23H,1H3/t10-/m0/s1
InChIKeyONNZXUHXIVNZBQ-JTQLQIEISA-N
MW429.90 g/mol
LogP5.05
Rot. Bonds6

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

5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585550) has the molecular formula C17H14ClF2N3O2S2 and a molecular weight of 429.90 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585550
Molecular FormulaC17H14ClF2N3O2S2
Molecular Weight429.90 g/mol
Exact Mass429.02
IUPAC Name5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1ccccc1F
InChIInChI=1S/C17H14ClF2N3O2S2/c1-10(11-4-2-3-5-13(11)19)22-15-7-14(20)16(6-12(15)18)27(24,25)23-17-8-26-9-21-17/h2-10,22-23H,1H3/t10-/m0/s1
InChIKeyONNZXUHXIVNZBQ-JTQLQIEISA-N
XLogP5.05
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585550) is 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1ccccc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is ONNZXUHXIVNZBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClF2N3O2S2/c1-10(11-4-2-3-5-13(11)19)22-15-7-14(20)16(6-12(15)18)27(24,25)23-17-8-26-9-21-17/h2-10,22-23H,1H3/t10-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 429.90 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).