(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide

C26H35N3O5S — CID 54584811

IUPAC(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCCCC2)c(C)c1C
InChIInChI=1S/C26H35N3O5S/c1-18-15-23(34-4)19(2)20(3)25(18)35(32,33)28-22(16-21-11-7-5-8-12-21)26(31)27-17-24(30)29-13-9-6-10-14-29/h5,7-8,11-12,15,22,28H,6,9-10,13-14,16-17H2,1-4H3,(H,27,31)/t22-/m0/s1
InChIKeyOYUAJBWWEBLIOG-QFIPXVFZSA-N
MW501.65 g/mol
LogP2.64
Rot. Bonds9

About (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide

(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide (PubChem CID 54584811) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide
PubChem CID54584811
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Name(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCCCC2)c(C)c1C
InChIInChI=1S/C26H35N3O5S/c1-18-15-23(34-4)19(2)20(3)25(18)35(32,33)28-22(16-21-11-7-5-8-12-21)26(31)27-17-24(30)29-13-9-6-10-14-29/h5,7-8,11-12,15,22,28H,6,9-10,13-14,16-17H2,1-4H3,(H,27,31)/t22-/m0/s1
InChIKeyOYUAJBWWEBLIOG-QFIPXVFZSA-N
XLogP2.64
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide (CID 54584811) is (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide is COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCCCC2)c(C)c1C.
What is the InChIKey of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide?
The InChIKey is OYUAJBWWEBLIOG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-18-15-23(34-4)19(2)20(3)25(18)35(32,33)28-22(16-21-11-7-5-8-12-21)26(31)27-17-24(30)29-13-9-6-10-14-29/h5,7-8,11-12,15,22,28H,6,9-10,13-14,16-17H2,1-4H3,(H,27,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide?
(2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide has a molecular weight of 501.65 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)-3-phenylpropanamide is sourced from PubChem (CID 54584811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).