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

C28H35F3N4O6S2 — CID 25138833

IUPAC(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-tert-butylpyrrolidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H35F3N4O6S2/c1-27(2,3)32-26(37)35-15-7-10-23(35)25(36)34-16-13-19(14-17-34)33-43(40,41)24-18-21(11-12-22(24)28(29,30)31)42(38,39)20-8-5-4-6-9-20/h4-6,8-9,11-12,18-19,23,33H,7,10,13-17H2,1-3H3,(H,32,37)/t23-/m0/s1
InChIKeyIVGIETSLCFMRPI-QHCPKHFHSA-N
MW644.74 g/mol
LogP3.78
Rot. Bonds6

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

(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-tert-butylpyrrolidine-1-carboxamide (PubChem CID 25138833) has the molecular formula C28H35F3N4O6S2 and a molecular weight of 644.74 g/mol. Its IUPAC name is (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-tert-butylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-tert-butylpyrrolidine-1-carboxamide
PubChem CID25138833
Molecular FormulaC28H35F3N4O6S2
Molecular Weight644.74 g/mol
Exact Mass644.20
IUPAC Name(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-tert-butylpyrrolidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H35F3N4O6S2/c1-27(2,3)32-26(37)35-15-7-10-23(35)25(36)34-16-13-19(14-17-34)33-43(40,41)24-18-21(11-12-22(24)28(29,30)31)42(38,39)20-8-5-4-6-9-20/h4-6,8-9,11-12,18-19,23,33H,7,10,13-17H2,1-3H3,(H,32,37)/t23-/m0/s1
InChIKeyIVGIETSLCFMRPI-QHCPKHFHSA-N
XLogP3.78
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.74
LogP ≤ 53.78
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-tert-butylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-tert-butylpyrrolidine-1-carboxamide (CID 25138833) is (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-tert-butylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-tert-butylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-tert-butylpyrrolidine-1-carboxamide is CC(C)(C)NC(=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-tert-butylpyrrolidine-1-carboxamide?
The InChIKey is IVGIETSLCFMRPI-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35F3N4O6S2/c1-27(2,3)32-26(37)35-15-7-10-23(35)25(36)34-16-13-19(14-17-34)33-43(40,41)24-18-21(11-12-22(24)28(29,30)31)42(38,39)20-8-5-4-6-9-20/h4-6,8-9,11-12,18-19,23,33H,7,10,13-17H2,1-3H3,(H,32,37)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-tert-butylpyrrolidine-1-carboxamide?
(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-tert-butylpyrrolidine-1-carboxamide has a molecular weight of 644.74 g/mol, XLogP of 3.78, 6 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-tert-butylpyrrolidine-1-carboxamide is sourced from PubChem (CID 25138833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).