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

C30H30F3N3O6S2 — CID 25185743

IUPAC5-(benzenesulfonyl)-N-[1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C([C@@H]1CCCN1C(=O)c1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C30H30F3N3O6S2/c31-30(32,33)25-14-13-24(43(39,40)23-10-5-2-6-11-23)20-27(25)44(41,42)34-22-15-18-35(19-16-22)29(38)26-12-7-17-36(26)28(37)21-8-3-1-4-9-21/h1-6,8-11,13-14,20,22,26,34H,7,12,15-19H2/t26-/m0/s1
InChIKeyLXMVIRZQJKZCNH-SANMLTNESA-N
MW649.71 g/mol
LogP4.11
Rot. Bonds7

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

5-(benzenesulfonyl)-N-[1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25185743) has the molecular formula C30H30F3N3O6S2 and a molecular weight of 649.71 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25185743
Molecular FormulaC30H30F3N3O6S2
Molecular Weight649.71 g/mol
Exact Mass649.15
IUPAC Name5-(benzenesulfonyl)-N-[1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C([C@@H]1CCCN1C(=O)c1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C30H30F3N3O6S2/c31-30(32,33)25-14-13-24(43(39,40)23-10-5-2-6-11-23)20-27(25)44(41,42)34-22-15-18-35(19-16-22)29(38)26-12-7-17-36(26)28(37)21-8-3-1-4-9-21/h1-6,8-11,13-14,20,22,26,34H,7,12,15-19H2/t26-/m0/s1
InChIKeyLXMVIRZQJKZCNH-SANMLTNESA-N
XLogP4.11
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.71
LogP ≤ 54.11
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-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25185743) is 5-(benzenesulfonyl)-N-[1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C([C@@H]1CCCN1C(=O)c1ccccc1)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-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LXMVIRZQJKZCNH-SANMLTNESA-N. The full InChI is InChI=1S/C30H30F3N3O6S2/c31-30(32,33)25-14-13-24(43(39,40)23-10-5-2-6-11-23)20-27(25)44(41,42)34-22-15-18-35(19-16-22)29(38)26-12-7-17-36(26)28(37)21-8-3-1-4-9-21/h1-6,8-11,13-14,20,22,26,34H,7,12,15-19H2/t26-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 649.71 g/mol, XLogP of 4.11, 7 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-benzoylpyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25185743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).