(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide

C26H31F3N4O6S2 — CID 25185745

IUPAC(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C26H31F3N4O6S2/c1-2-30-25(35)33-14-6-9-22(33)24(34)32-15-12-18(13-16-32)31-41(38,39)23-17-20(10-11-21(23)26(27,28)29)40(36,37)19-7-4-3-5-8-19/h3-5,7-8,10-11,17-18,22,31H,2,6,9,12-16H2,1H3,(H,30,35)/t22-/m0/s1
InChIKeyXIZVLGVGWZCHHV-QFIPXVFZSA-N
MW616.68 g/mol
LogP3.00
Rot. Bonds7

About (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide

(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide (PubChem CID 25185745) has the molecular formula C26H31F3N4O6S2 and a molecular weight of 616.68 g/mol. Its IUPAC name is (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide
PubChem CID25185745
Molecular FormulaC26H31F3N4O6S2
Molecular Weight616.68 g/mol
Exact Mass616.16
IUPAC Name(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C26H31F3N4O6S2/c1-2-30-25(35)33-14-6-9-22(33)24(34)32-15-12-18(13-16-32)31-41(38,39)23-17-20(10-11-21(23)26(27,28)29)40(36,37)19-7-4-3-5-8-19/h3-5,7-8,10-11,17-18,22,31H,2,6,9,12-16H2,1H3,(H,30,35)/t22-/m0/s1
InChIKeyXIZVLGVGWZCHHV-QFIPXVFZSA-N
XLogP3.00
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.68
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide (CID 25185745) is (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide is CCNC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide?
The InChIKey is XIZVLGVGWZCHHV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31F3N4O6S2/c1-2-30-25(35)33-14-6-9-22(33)24(34)32-15-12-18(13-16-32)31-41(38,39)23-17-20(10-11-21(23)26(27,28)29)40(36,37)19-7-4-3-5-8-19/h3-5,7-8,10-11,17-18,22,31H,2,6,9,12-16H2,1H3,(H,30,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide?
(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide has a molecular weight of 616.68 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 25185745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).