1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate

C22H31NO6S — CID 126491747

IUPAC1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCC(NS(=O)(=O)CC1CCCCC1)c1ccccc1
InChIInChI=1S/C22H31NO6S/c1-17(2)29-22(25)14-13-21(24)28-15-20(19-11-7-4-8-12-19)23-30(26,27)16-18-9-5-3-6-10-18/h4,7-8,11-14,17-18,20,23H,3,5-6,9-10,15-16H2,1-2H3/b14-13+
InChIKeyOOKLDUSCZPWUCE-BUHFOSPRSA-N
MW437.56 g/mol
LogP3.28
Rot. Bonds10

About 1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate

1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 126491747) has the molecular formula C22H31NO6S and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID126491747
Molecular FormulaC22H31NO6S
Molecular Weight437.56 g/mol
Exact Mass437.19
IUPAC Name1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCC(NS(=O)(=O)CC1CCCCC1)c1ccccc1
InChIInChI=1S/C22H31NO6S/c1-17(2)29-22(25)14-13-21(24)28-15-20(19-11-7-4-8-12-19)23-30(26,27)16-18-9-5-3-6-10-18/h4,7-8,11-14,17-18,20,23H,3,5-6,9-10,15-16H2,1-2H3/b14-13+
InChIKeyOOKLDUSCZPWUCE-BUHFOSPRSA-N
XLogP3.28
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-[2-(2,2-dimethylpropylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491760
bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126496956
1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096
1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492397
4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(benzylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(cyclohexylmethylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 160861650
(2R)-2-(cyclobutylmethylsulfonylamino)-2-phenylacetic acid
CID 122069426
1-O-[(2R)-2-benzamido-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-[(2R)-2-(cyclohexanecarbonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 161113564
1-cyclohexyl-N-[(2S)-4-phenylbutan-2-yl]methanesulfonamide
CID 95733759
N-(cyclobutylmethylsulfonyl)-2-phenylpropanamide
CID 102561766
1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126483243
1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491686
cyclohexylmethyl (2S)-2-phenylpropanoate
CID 134967383

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 126491747) is 1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate is CC(C)OC(=O)/C=C/C(=O)OCC(NS(=O)(=O)CC1CCCCC1)c1ccccc1.
What is the InChIKey of 1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is OOKLDUSCZPWUCE-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H31NO6S/c1-17(2)29-22(25)14-13-21(24)28-15-20(19-11-7-4-8-12-19)23-30(26,27)16-18-9-5-3-6-10-18/h4,7-8,11-14,17-18,20,23H,3,5-6,9-10,15-16H2,1-2H3/b14-13+.
What are the key properties of 1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 437.56 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 126491747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).