4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate

C20H21NO6S — CID 126491777

IUPAC4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO6S/c1-26-19(22)12-13-20(23)27-15-17(14-16-8-4-2-5-9-16)21-28(24,25)18-10-6-3-7-11-18/h2-13,17,21H,14-15H2,1H3/b13-12+
InChIKeyMWAXYEKWJBWHKP-OUKQBFOZSA-N
MW403.46 g/mol
LogP1.85
Rot. Bonds9

About 4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 126491777) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID126491777
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO6S/c1-26-19(22)12-13-20(23)27-15-17(14-16-8-4-2-5-9-16)21-28(24,25)18-10-6-3-7-11-18/h2-13,17,21H,14-15H2,1H3/b13-12+
InChIKeyMWAXYEKWJBWHKP-OUKQBFOZSA-N
XLogP1.85
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491762
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
bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate
CID 126492759
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491717
4-iodo-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]benzenesulfonamide
CID 74229527
4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide
CID 19107613
[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
CID 156698255
[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 156698270
methyl (E)-3-[3-(1,2-diphenylethylsulfamoyl)phenyl]prop-2-enoate
CID 67019546
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate (CID 126491777) is 4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is MWAXYEKWJBWHKP-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-26-19(22)12-13-20(23)27-15-17(14-16-8-4-2-5-9-16)21-28(24,25)18-10-6-3-7-11-18/h2-13,17,21H,14-15H2,1H3/b13-12+.
What are the key properties of 4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 403.46 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 126491777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).