5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C23H24F3N3O6S2 — CID 25187113

IUPAC5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C1CC[C@@H](C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)N1
InChIInChI=1S/C23H24F3N3O6S2/c24-23(25,26)18-7-6-17(36(32,33)16-4-2-1-3-5-16)14-20(18)37(34,35)28-15-10-12-29(13-11-15)22(31)19-8-9-21(30)27-19/h1-7,14-15,19,28H,8-13H2,(H,27,30)/t19-/m0/s1
InChIKeyQEZJBOCRIJFLSU-IBGZPJMESA-N
MW559.59 g/mol
LogP2.09
Rot. Bonds6

About 5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25187113) has the molecular formula C23H24F3N3O6S2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25187113
Molecular FormulaC23H24F3N3O6S2
Molecular Weight559.59 g/mol
Exact Mass559.11
IUPAC Name5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C1CC[C@@H](C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)N1
InChIInChI=1S/C23H24F3N3O6S2/c24-23(25,26)18-7-6-17(36(32,33)16-4-2-1-3-5-16)14-20(18)37(34,35)28-15-10-12-29(13-11-15)22(31)19-8-9-21(30)27-19/h1-7,14-15,19,28H,8-13H2,(H,27,30)/t19-/m0/s1
InChIKeyQEZJBOCRIJFLSU-IBGZPJMESA-N
XLogP2.09
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-1-(1-tosylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 662979
(2S)-N-(tert-Butyl)-2-{[4-({[5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)piperidin-1-yl]carbonyl}pyrrolidine-1-carboxamide
CID 25138833
N-[1-(N-Methylglycyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)-benzenesulfonamide
CID 25185176
N-[1-(N,N-Dimethylglycyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoro-methyl)benzenesulfonamide
CID 25185177
N-[1-(Morpholin-4-ylacetyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185178
1-Pyrrolidinecarboxylic acid,2-[[4-[[[5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl]amino]-1-piperidinyl]carbonyl]-,1,1-dimethylethyl ester,(2S)-
CID 25185180
tert-Butyl(5S)-2-oxo-5-{[4-({[5-(Phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)piperidin-1-yl]carbonyl}pyrrolidine-1-carboxylate
CID 25185446
5-(Phenylsulfonyl)-N-(1-L-prolylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185448
5-(Phenylsulfonyl)-N-(1-D-prolylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185450
N-[1-(1-Acetyl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185451
N-{1-[1-(2,2-Dimethylpropanoyl)-L-prolyl]piperidin-4-yl}-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185452
N-[1-(N,N-Dimethylglycyl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185742

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25187113) is 5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C1CC[C@@H](C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)N1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QEZJBOCRIJFLSU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24F3N3O6S2/c24-23(25,26)18-7-6-17(36(32,33)16-4-2-1-3-5-16)14-20(18)37(34,35)28-15-10-12-29(13-11-15)22(31)19-8-9-21(30)27-19/h1-7,14-15,19,28H,8-13H2,(H,27,30)/t19-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 559.59 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25187113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).