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

C17H13ClF3N3O2S2 — CID 134585452

IUPAC5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(F)ccc1F
InChIInChI=1S/C17H13ClF3N3O2S2/c1-9(11-4-10(19)2-3-13(11)20)23-15-6-14(21)16(5-12(15)18)28(25,26)24-17-7-27-8-22-17/h2-9,23-24H,1H3/t9-/m0/s1
InChIKeyKLWKJFRXLGLTIH-VIFPVBQESA-N
MW447.89 g/mol
LogP5.19
Rot. Bonds6

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

5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585452) has the molecular formula C17H13ClF3N3O2S2 and a molecular weight of 447.89 g/mol. Its IUPAC name is 5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585452
Molecular FormulaC17H13ClF3N3O2S2
Molecular Weight447.89 g/mol
Exact Mass447.01
IUPAC Name5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(F)ccc1F
InChIInChI=1S/C17H13ClF3N3O2S2/c1-9(11-4-10(19)2-3-13(11)20)23-15-6-14(21)16(5-12(15)18)28(25,26)24-17-7-27-8-22-17/h2-9,23-24H,1H3/t9-/m0/s1
InChIKeyKLWKJFRXLGLTIH-VIFPVBQESA-N
XLogP5.19
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.89
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585452) is 5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(F)ccc1F.
What is the InChIKey of 5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is KLWKJFRXLGLTIH-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13ClF3N3O2S2/c1-9(11-4-10(19)2-3-13(11)20)23-15-6-14(21)16(5-12(15)18)28(25,26)24-17-7-27-8-22-17/h2-9,23-24H,1H3/t9-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 447.89 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).