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

C18H14F5N3O2S2 — CID 134585504

IUPAC4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H](Nc1ccc(S(=O)(=O)Nc2cscn2)cc1C(F)(F)F)c1cc(F)ccc1F
InChIInChI=1S/C18H14F5N3O2S2/c1-10(13-6-11(19)2-4-15(13)20)25-16-5-3-12(7-14(16)18(21,22)23)30(27,28)26-17-8-29-9-24-17/h2-10,25-26H,1H3/t10-/m0/s1
InChIKeyLADADSQIMBWFLZ-JTQLQIEISA-N
MW463.45 g/mol
LogP5.41
Rot. Bonds6

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

4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 134585504) has the molecular formula C18H14F5N3O2S2 and a molecular weight of 463.45 g/mol. Its IUPAC name is 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID134585504
Molecular FormulaC18H14F5N3O2S2
Molecular Weight463.45 g/mol
Exact Mass463.04
IUPAC Name4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H](Nc1ccc(S(=O)(=O)Nc2cscn2)cc1C(F)(F)F)c1cc(F)ccc1F
InChIInChI=1S/C18H14F5N3O2S2/c1-10(13-6-11(19)2-4-15(13)20)25-16-5-3-12(7-14(16)18(21,22)23)30(27,28)26-17-8-29-9-24-17/h2-10,25-26H,1H3/t10-/m0/s1
InChIKeyLADADSQIMBWFLZ-JTQLQIEISA-N
XLogP5.41
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.41
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]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide (CID 134585504) is 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide is C[C@H](Nc1ccc(S(=O)(=O)Nc2cscn2)cc1C(F)(F)F)c1cc(F)ccc1F.
What is the InChIKey of 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LADADSQIMBWFLZ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14F5N3O2S2/c1-10(13-6-11(19)2-4-15(13)20)25-16-5-3-12(7-14(16)18(21,22)23)30(27,28)26-17-8-29-9-24-17/h2-10,25-26H,1H3/t10-/m0/s1.
What are the key properties of 4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide?
4-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 463.45 g/mol, XLogP of 5.41, 6 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]-N-(1,3-thiazol-4-yl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134585504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).