N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide

C30H40N2O6S — CID 23644804

IUPACN-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
SMILESC=CCC1OC[C@H](Cc2ccccc2)N(C[C@H](O)CN(CC2CCCC2)S(=O)(=O)c2ccc(OC)cc2)C1=O
InChIInChI=1S/C30H40N2O6S/c1-3-9-29-30(34)32(25(22-38-29)18-23-10-5-4-6-11-23)21-26(33)20-31(19-24-12-7-8-13-24)39(35,36)28-16-14-27(37-2)15-17-28/h3-6,10-11,14-17,24-26,29,33H,1,7-9,12-13,18-22H2,2H3/t25-,26+,29?/m0/s1
InChIKeyNPRGBQREGMCURE-YTUWVCBBSA-N
MW556.73 g/mol
LogP3.65
Rot. Bonds13

About N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide

N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide (PubChem CID 23644804) has the molecular formula C30H40N2O6S and a molecular weight of 556.73 g/mol. Its IUPAC name is N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
PubChem CID23644804
Molecular FormulaC30H40N2O6S
Molecular Weight556.73 g/mol
Exact Mass556.26
IUPAC NameN-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
SMILESC=CCC1OC[C@H](Cc2ccccc2)N(C[C@H](O)CN(CC2CCCC2)S(=O)(=O)c2ccc(OC)cc2)C1=O
InChIInChI=1S/C30H40N2O6S/c1-3-9-29-30(34)32(25(22-38-29)18-23-10-5-4-6-11-23)21-26(33)20-31(19-24-12-7-8-13-24)39(35,36)28-16-14-27(37-2)15-17-28/h3-6,10-11,14-17,24-26,29,33H,1,7-9,12-13,18-22H2,2H3/t25-,26+,29?/m0/s1
InChIKeyNPRGBQREGMCURE-YTUWVCBBSA-N
XLogP3.65
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.73
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide (CID 23644804) is N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide is C=CCC1OC[C@H](Cc2ccccc2)N(C[C@H](O)CN(CC2CCCC2)S(=O)(=O)c2ccc(OC)cc2)C1=O.
What is the InChIKey of N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide?
The InChIKey is NPRGBQREGMCURE-YTUWVCBBSA-N. The full InChI is InChI=1S/C30H40N2O6S/c1-3-9-29-30(34)32(25(22-38-29)18-23-10-5-4-6-11-23)21-26(33)20-31(19-24-12-7-8-13-24)39(35,36)28-16-14-27(37-2)15-17-28/h3-6,10-11,14-17,24-26,29,33H,1,7-9,12-13,18-22H2,2H3/t25-,26+,29?/m0/s1.
What are the key properties of N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide?
N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide has a molecular weight of 556.73 g/mol, XLogP of 3.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[(5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23644804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).