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

C29H29F3N4O6S2 — CID 25187401

IUPAC5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C([C@@H]1CCCN1C(=O)c1ccncc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C29H29F3N4O6S2/c30-29(31,32)24-9-8-23(43(39,40)22-5-2-1-3-6-22)19-26(24)44(41,42)34-21-12-17-35(18-13-21)28(38)25-7-4-16-36(25)27(37)20-10-14-33-15-11-20/h1-3,5-6,8-11,14-15,19,21,25,34H,4,7,12-13,16-18H2/t25-/m0/s1
InChIKeyWAWYMBXODUTKBX-VWLOTQADSA-N
MW650.70 g/mol
LogP3.51
Rot. Bonds7

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

5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25187401) has the molecular formula C29H29F3N4O6S2 and a molecular weight of 650.70 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25187401
Molecular FormulaC29H29F3N4O6S2
Molecular Weight650.70 g/mol
Exact Mass650.15
IUPAC Name5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C([C@@H]1CCCN1C(=O)c1ccncc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C29H29F3N4O6S2/c30-29(31,32)24-9-8-23(43(39,40)22-5-2-1-3-6-22)19-26(24)44(41,42)34-21-12-17-35(18-13-21)28(38)25-7-4-16-36(25)27(37)20-10-14-33-15-11-20/h1-3,5-6,8-11,14-15,19,21,25,34H,4,7,12-13,16-18H2/t25-/m0/s1
InChIKeyWAWYMBXODUTKBX-VWLOTQADSA-N
XLogP3.51
TPSA133.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.70
LogP ≤ 53.51
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-{[6-(Dimethylamino)pyridin-3-yl]carbonyl}piperidin-4-yl)-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 46200961
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-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 164611229
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-1-fluoro-5-methylsulfanylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 164625388
S-[2-[(4-sulfamoylphenyl)methylcarbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate
CID 396274
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 16248166
N-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzene-1-sulfonamide
CID 71849401

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25187401) is 5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C([C@@H]1CCCN1C(=O)c1ccncc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WAWYMBXODUTKBX-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29F3N4O6S2/c30-29(31,32)24-9-8-23(43(39,40)22-5-2-1-3-6-22)19-26(24)44(41,42)34-21-12-17-35(18-13-21)28(38)25-7-4-16-36(25)27(37)20-10-14-33-15-11-20/h1-3,5-6,8-11,14-15,19,21,25,34H,4,7,12-13,16-18H2/t25-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 650.70 g/mol, XLogP of 3.51, 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-[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25187401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).