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

C24H28F3N3O5S2 — CID 25186559

IUPAC5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H28F3N3O5S2/c1-29-13-5-8-21(29)23(31)30-14-11-17(12-15-30)28-37(34,35)22-16-19(9-10-20(22)24(25,26)27)36(32,33)18-6-3-2-4-7-18/h2-4,6-7,9-10,16-17,21,28H,5,8,11-15H2,1H3/t21-/m0/s1
InChIKeyKFRQUJGHHZKEBM-NRFANRHFSA-N
MW559.63 g/mol
LogP2.90
Rot. Bonds6

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

5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25186559) has the molecular formula C24H28F3N3O5S2 and a molecular weight of 559.63 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25186559
Molecular FormulaC24H28F3N3O5S2
Molecular Weight559.63 g/mol
Exact Mass559.14
IUPAC Name5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H28F3N3O5S2/c1-29-13-5-8-21(29)23(31)30-14-11-17(12-15-30)28-37(34,35)22-16-19(9-10-20(22)24(25,26)27)36(32,33)18-6-3-2-4-7-18/h2-4,6-7,9-10,16-17,21,28H,5,8,11-15H2,1H3/t21-/m0/s1
InChIKeyKFRQUJGHHZKEBM-NRFANRHFSA-N
XLogP2.90
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25186559) is 5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CN1CCC[C@H]1C(=O)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-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KFRQUJGHHZKEBM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28F3N3O5S2/c1-29-13-5-8-21(29)23(31)30-14-11-17(12-15-30)28-37(34,35)22-16-19(9-10-20(22)24(25,26)27)36(32,33)18-6-3-2-4-7-18/h2-4,6-7,9-10,16-17,21,28H,5,8,11-15H2,1H3/t21-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 559.63 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25186559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).