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

C28H29F3N4O5S2 — CID 57452089

IUPAC5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccnc(N2CCCC2)c1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F3N4O5S2/c29-28(30,31)24-9-8-23(41(37,38)22-6-2-1-3-7-22)19-25(24)42(39,40)33-21-11-16-35(17-12-21)27(36)20-10-13-32-26(18-20)34-14-4-5-15-34/h1-3,6-10,13,18-19,21,33H,4-5,11-12,14-17H2
InChIKeyTVGJHCPMRSIFHG-UHFFFAOYSA-N
MW622.69 g/mol
LogP4.12
Rot. Bonds7

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

5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 57452089) has the molecular formula C28H29F3N4O5S2 and a molecular weight of 622.69 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID57452089
Molecular FormulaC28H29F3N4O5S2
Molecular Weight622.69 g/mol
Exact Mass622.15
IUPAC Name5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccnc(N2CCCC2)c1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F3N4O5S2/c29-28(30,31)24-9-8-23(41(37,38)22-6-2-1-3-7-22)19-25(24)42(39,40)33-21-11-16-35(17-12-21)27(36)20-10-13-32-26(18-20)34-14-4-5-15-34/h1-3,6-10,13,18-19,21,33H,4-5,11-12,14-17H2
InChIKeyTVGJHCPMRSIFHG-UHFFFAOYSA-N
XLogP4.12
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.69
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(1-Isonicotinoyl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25187401
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-{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
N-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 3923182
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-pyridin-2-ylamino]propyl]-4-fluorobenzamide
CID 52949905
US9656955, Example 526
CID 90405818

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 57452089) is 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C(c1ccnc(N2CCCC2)c1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is TVGJHCPMRSIFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5S2/c29-28(30,31)24-9-8-23(41(37,38)22-6-2-1-3-7-22)19-25(24)42(39,40)33-21-11-16-35(17-12-21)27(36)20-10-13-32-26(18-20)34-14-4-5-15-34/h1-3,6-10,13,18-19,21,33H,4-5,11-12,14-17H2.
What are the key properties of 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 622.69 g/mol, XLogP of 4.12, 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-(2-pyrrolidin-1-ylpyridine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57452089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).