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

C30H31F3N4O6S2 — CID 25186013

IUPAC(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide
SMILESO=C([C@@H]1CCCN1C(=O)Nc1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N4O6S2/c31-30(32,33)25-14-13-24(44(40,41)23-10-5-2-6-11-23)20-27(25)45(42,43)35-22-15-18-36(19-16-22)28(38)26-12-7-17-37(26)29(39)34-21-8-3-1-4-9-21/h1-6,8-11,13-14,20,22,26,35H,7,12,15-19H2,(H,34,39)/t26-/m0/s1
InChIKeyXVNXQYZVQVAWDS-SANMLTNESA-N
MW664.73 g/mol
LogP4.50
Rot. Bonds7

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

(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide (PubChem CID 25186013) has the molecular formula C30H31F3N4O6S2 and a molecular weight of 664.73 g/mol. Its IUPAC name is (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide
PubChem CID25186013
Molecular FormulaC30H31F3N4O6S2
Molecular Weight664.73 g/mol
Exact Mass664.16
IUPAC Name(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide
SMILESO=C([C@@H]1CCCN1C(=O)Nc1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N4O6S2/c31-30(32,33)25-14-13-24(44(40,41)23-10-5-2-6-11-23)20-27(25)45(42,43)35-22-15-18-36(19-16-22)28(38)26-12-7-17-37(26)29(39)34-21-8-3-1-4-9-21/h1-6,8-11,13-14,20,22,26,35H,7,12,15-19H2,(H,34,39)/t26-/m0/s1
InChIKeyXVNXQYZVQVAWDS-SANMLTNESA-N
XLogP4.50
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.73
LogP ≤ 54.50
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-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide (CID 25186013) is (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide is O=C([C@@H]1CCCN1C(=O)Nc1ccccc1)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-phenylpyrrolidine-1-carboxamide?
The InChIKey is XVNXQYZVQVAWDS-SANMLTNESA-N. The full InChI is InChI=1S/C30H31F3N4O6S2/c31-30(32,33)25-14-13-24(44(40,41)23-10-5-2-6-11-23)20-27(25)45(42,43)35-22-15-18-36(19-16-22)28(38)26-12-7-17-37(26)29(39)34-21-8-3-1-4-9-21/h1-6,8-11,13-14,20,22,26,35H,7,12,15-19H2,(H,34,39)/t26-/m0/s1.
What are the key properties of (2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide?
(2S)-2-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-N-phenylpyrrolidine-1-carboxamide has a molecular weight of 664.73 g/mol, XLogP of 4.50, 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-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 25186013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).