N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide

C34H42N2O6S — CID 23644805

IUPACN-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C(Cc3ccccc3)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C34H42N2O6S/c1-41-31-16-18-32(19-17-31)43(39,40)35(22-28-14-8-9-15-28)23-30(37)24-36-29(20-26-10-4-2-5-11-26)25-42-33(34(36)38)21-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-30,33,37H,8-9,14-15,20-25H2,1H3/t29-,30+,33?/m0/s1
InChIKeyDESRIHHDJCUSEM-DPRQTADFSA-N
MW606.79 g/mol
LogP4.32
Rot. Bonds13

About N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide

N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide (PubChem CID 23644805) has the molecular formula C34H42N2O6S and a molecular weight of 606.79 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide
PubChem CID23644805
Molecular FormulaC34H42N2O6S
Molecular Weight606.79 g/mol
Exact Mass606.28
IUPAC NameN-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C(Cc3ccccc3)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C34H42N2O6S/c1-41-31-16-18-32(19-17-31)43(39,40)35(22-28-14-8-9-15-28)23-30(37)24-36-29(20-26-10-4-2-5-11-26)25-42-33(34(36)38)21-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-30,33,37H,8-9,14-15,20-25H2,1H3/t29-,30+,33?/m0/s1
InChIKeyDESRIHHDJCUSEM-DPRQTADFSA-N
XLogP4.32
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.79
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(Cyclopentylmethyl)-N-{(2S)-3-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-2-hydroxypropyl}-4-methoxybenzenesulfonamide
CID 23644806
N-[(2S)-3-[(3S)-3-benzyl-5-oxo-morpholin-4-yl]-2-hydroxy-propyl]-N-(cyclopentylmethyl)-4-methoxy-benzenesulfonamide
CID 474323
N-[(2S)-3-[(9S)-9-benzyl-7-oxo-11-oxa-8-azaspiro[5.5]undecan-8-yl]-2-hydroxy-propyl]-N-(cyclopentylmethyl)-4-methoxy-benzenesulfonamide
CID 501449
N-[(2S)-3-[(2R,5S)-2-allyl-5-benzyl-3-oxo-morpholin-4-yl]-2-hydroxy-propyl]-N-(cyclopentylmethyl)-4-methoxy-benzenesulfonamide
CID 16046180
Benzenesulfonamide, N-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[(2S,5S)-2-methyl-3-oxo-5-(phenylmethyl)-4-morpholinyl]propyl]-4-methoxy-
CID 16074379
Benzenesulfonamide, N-[(2S)-3-[(2S,5S)-2-[(3-cyanophenyl)methyl]-3-oxo-5-(phenylmethyl)-4-morpholinyl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxy-
CID 16074380
Benzenesulfonamide, N-[(2S)-3-[(2R,5S)-2-[(3-cyanophenyl)methyl]-3-oxo-5-(phenylmethyl)-4-morpholinyl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxy-
CID 16074381
Benzenesulfonamide, N-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[(2S,5S)-3-oxo-5-(phenylmethyl)-2-(2-propenyl)-4-morpholinyl]propyl]-4-methoxy-
CID 16074382
N-(cyclopentylmethyl)-N-[(2S)-3-[(2R,5S)-2,5-dibenzyl-3-oxo-morpholin-4-yl]-2-hydroxy-propyl]-4-methoxy-benzenesulfonamide
CID 16074383
Benzenesulfonamide, N-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[(2R,5S)-2-(2-hydroxyethyl)-3-oxo-5-(phenylmethyl)-4-morpholinyl]propyl]-4-methoxy-
CID 16074384
Benzenesulfonamide, N-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[(6S)-8-oxo-6-(phenylmethyl)-4-oxa-7-azaspiro[2.5]oct-7-yl]propyl]-4-methoxy-
CID 16074385
Benzenesulfonamide, N-[(2S)-3-[(2R,5S)-2-(2-azidoethyl)-3-oxo-5-(phenylmethyl)-4-morpholinyl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxy-
CID 16074386

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide (CID 23644805) is N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C(Cc3ccccc3)OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide?
The InChIKey is DESRIHHDJCUSEM-DPRQTADFSA-N. The full InChI is InChI=1S/C34H42N2O6S/c1-41-31-16-18-32(19-17-31)43(39,40)35(22-28-14-8-9-15-28)23-30(37)24-36-29(20-26-10-4-2-5-11-26)25-42-33(34(36)38)21-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-30,33,37H,8-9,14-15,20-25H2,1H3/t29-,30+,33?/m0/s1.
What are the key properties of N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide?
N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide has a molecular weight of 606.79 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-N-[(2S)-3-[(5S)-2,5-dibenzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23644805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).