5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C26H27F3N4O5S2 — CID 46200961

IUPAC5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C26H27F3N4O5S2/c1-32(2)24-11-8-18(17-30-24)25(34)33-14-12-19(13-15-33)31-40(37,38)23-16-21(9-10-22(23)26(27,28)29)39(35,36)20-6-4-3-5-7-20/h3-11,16-17,19,31H,12-15H2,1-2H3
InChIKeyXFTABBDNRWFISL-UHFFFAOYSA-N
MW596.65 g/mol
LogP3.58
Rot. Bonds7

About 5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 46200961) has the molecular formula C26H27F3N4O5S2 and a molecular weight of 596.65 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID46200961
Molecular FormulaC26H27F3N4O5S2
Molecular Weight596.65 g/mol
Exact Mass596.14
IUPAC Name5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C26H27F3N4O5S2/c1-32(2)24-11-8-18(17-30-24)25(34)33-14-12-19(13-15-33)31-40(37,38)23-16-21(9-10-22(23)26(27,28)29)39(35,36)20-6-4-3-5-7-20/h3-11,16-17,19,31H,12-15H2,1-2H3
InChIKeyXFTABBDNRWFISL-UHFFFAOYSA-N
XLogP3.58
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-{1-[(6-Chloropyridin-3-yl)carbonyl]piperidin-4-yl}-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 24768603
N-[1-(1-Isonicotinoyl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25187401
5-(Phenylsulfonyl)-N-[1-(pyridin-2-ylcarbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 46229364
5-(Phenylsulfonyl)-N-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 46229365
N-(1-Isonicotinoylpiperidin-4-yl)-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 46229366
5-(Phenylsulfonyl)-2-(trifluoromethyl)-N-(1-{[6-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)benzenesulfonamide
CID 46229389
5-(Phenylsulfonyl)-N-{1-[(6-pyrrolidin-1-ylpyridin-3-yl)carbonyl]piperidin-4-yl}-2-(trifluoromethyl)benzenesulfonamide
CID 46229390
N-{1-[(6-Morpholin-4-ylpyridin-3-yl)carbonyl]piperidin-4-yl}-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 46229391
N-(2-fluorophenyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 3266365
(Z)-5-fluoro-4-methyl-N-(5-(1-(4-(methylsulfonyl)phenyl)prop-1-en-1-yl)pyridin-2-yl)nicotinamide
CID 71010090
US10023562, Example 121
CID 90154931
N-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 3923182

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 46200961) is 5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cn1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XFTABBDNRWFISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5S2/c1-32(2)24-11-8-18(17-30-24)25(34)33-14-12-19(13-15-33)31-40(37,38)23-16-21(9-10-22(23)26(27,28)29)39(35,36)20-6-4-3-5-7-20/h3-11,16-17,19,31H,12-15H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 596.65 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46200961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).