4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H24F3N5O3S2 — CID 58215361

IUPAC4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCN(c3ccc(C(F)(F)F)cc3)CC2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C24H24F3N5O3S2/c25-24(26,27)17-1-3-18(4-2-17)30-12-14-31(15-13-30)21-9-11-32(22(21)33)19-5-7-20(8-6-19)37(34,35)29-23-28-10-16-36-23/h1-8,10,16,21H,9,11-15H2,(H,28,29)/t21-/m0/s1
InChIKeyVKOYSDPIDLFFJD-NRFANRHFSA-N
MW551.62 g/mol
LogP3.89
Rot. Bonds6

About 4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 58215361) has the molecular formula C24H24F3N5O3S2 and a molecular weight of 551.62 g/mol. Its IUPAC name is 4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID58215361
Molecular FormulaC24H24F3N5O3S2
Molecular Weight551.62 g/mol
Exact Mass551.13
IUPAC Name4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCN(c3ccc(C(F)(F)F)cc3)CC2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C24H24F3N5O3S2/c25-24(26,27)17-1-3-18(4-2-17)30-12-14-31(15-13-30)21-9-11-32(22(21)33)19-5-7-20(8-6-19)37(34,35)29-23-28-10-16-36-23/h1-8,10,16,21H,9,11-15H2,(H,28,29)/t21-/m0/s1
InChIKeyVKOYSDPIDLFFJD-NRFANRHFSA-N
XLogP3.89
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 58215361) is 4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@@H](N2CCN(c3ccc(C(F)(F)F)cc3)CC2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is VKOYSDPIDLFFJD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24F3N5O3S2/c25-24(26,27)17-1-3-18(4-2-17)30-12-14-31(15-13-30)21-9-11-32(22(21)33)19-5-7-20(8-6-19)37(34,35)29-23-28-10-16-36-23/h1-8,10,16,21H,9,11-15H2,(H,28,29)/t21-/m0/s1.
What are the key properties of 4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 551.62 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58215361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).