5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C21H24F3N3O5S2 — CID 25185176

IUPAC5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCNCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C21H24F3N3O5S2/c1-25-14-20(28)27-11-9-15(10-12-27)26-34(31,32)19-13-17(7-8-18(19)21(22,23)24)33(29,30)16-5-3-2-4-6-16/h2-8,13,15,25-26H,9-12,14H2,1H3
InChIKeyQRRRFXRYQZQTNR-UHFFFAOYSA-N
MW519.57 g/mol
LogP2.03
Rot. Bonds7

About 5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25185176) has the molecular formula C21H24F3N3O5S2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25185176
Molecular FormulaC21H24F3N3O5S2
Molecular Weight519.57 g/mol
Exact Mass519.11
IUPAC Name5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCNCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C21H24F3N3O5S2/c1-25-14-20(28)27-11-9-15(10-12-27)26-34(31,32)19-13-17(7-8-18(19)21(22,23)24)33(29,30)16-5-3-2-4-6-16/h2-8,13,15,25-26H,9-12,14H2,1H3
InChIKeyQRRRFXRYQZQTNR-UHFFFAOYSA-N
XLogP2.03
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Way-316606
CID 16727102
(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,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
(2S)-N-Ethyl-2-{[4-({[5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)piperidin-1-yl]carbonyl}pyrrolidine-1-carboxamide
CID 25185745

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25185176) is 5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CNCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QRRRFXRYQZQTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O5S2/c1-25-14-20(28)27-11-9-15(10-12-27)26-34(31,32)19-13-17(7-8-18(19)21(22,23)24)33(29,30)16-5-3-2-4-6-16/h2-8,13,15,25-26H,9-12,14H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 519.57 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-[2-(methylamino)acetyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25185176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).