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

C62H73N3O18S3 — CID 160861650

IUPAC4-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
SMILESCOC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)CC1CCCCC1.COC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)Cc1ccccc1.COC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29NO6S.C21H23NO6S.C20H21NO6S/c2*1-27-20(23)12-13-21(24)28-15-19(14-17-8-4-2-5-9-17)22-29(25,26)16-18-10-6-3-7-11-18;1-26-19(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/h2,4-5,8-9,12-13,18-19,22H,3,6-7,10-11,14-16H2,1H3;2-13,19,22H,14-16H2,1H3;2-13,17,21H,14-15H2,1H3/b3*13-12+
InChIKeySKOLBIWYTXZKSX-ABJFFQKCSA-N
MW1244.47 g/mol
LogP6.21
Rot. Bonds29

About 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

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 (PubChem CID 160861650) has the molecular formula C62H73N3O18S3 and a molecular weight of 1244.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID160861650
Molecular FormulaC62H73N3O18S3
Molecular Weight1244.47 g/mol
Exact Mass1243.41
IUPAC Name4-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
SMILESCOC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)CC1CCCCC1.COC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)Cc1ccccc1.COC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29NO6S.C21H23NO6S.C20H21NO6S/c2*1-27-20(23)12-13-21(24)28-15-19(14-17-8-4-2-5-9-17)22-29(25,26)16-18-10-6-3-7-11-18;1-26-19(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/h2,4-5,8-9,12-13,18-19,22H,3,6-7,10-11,14-16H2,1H3;2-13,19,22H,14-16H2,1H3;2-13,17,21H,14-15H2,1H3/b3*13-12+
InChIKeySKOLBIWYTXZKSX-ABJFFQKCSA-N
XLogP6.21
TPSA296.31 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.47
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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

4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491777
4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491762
1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491747
bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate
CID 126492759
bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126492735
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
1-cyclohexyl-N-[(2S)-4-phenylbutan-2-yl]methanesulfonamide
CID 95733759
bis[2-(benzenesulfonamido)ethyl] (E)-but-2-enedioate;bis[2-(benzylsulfonylamino)ethyl] (E)-but-2-enedioate;bis[2-(tert-butylsulfonylamino)ethyl] (E)-but-2-enedioate;bis[2-(cyclohexylmethylsulfonylamino)ethyl] (E)-but-2-enedioate;bis[2-(cyclohexylsulfonylamino)ethyl] (E)-but-2-enedioate;bis[2-(2,2-dimethylpropylsulfonylamino)ethyl] (E)-but-2-enedioate;bis[2-(ethylsulfonylamino)ethyl] (E)-but-2-enedioate;bis[2-(methanesulfonamido)ethyl] (E)-but-2-enedioate;bis[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate
CID 160717478
4-iodo-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]benzenesulfonamide
CID 74229527
methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate
CID 68717288
1-cycloheptyl-N-methyl-3-phenylpropan-2-amine
CID 114458143

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)CC1CCCCC1.COC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)Cc1ccccc1.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;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?
The InChIKey is SKOLBIWYTXZKSX-ABJFFQKCSA-N. The full InChI is InChI=1S/C21H29NO6S.C21H23NO6S.C20H21NO6S/c2*1-27-20(23)12-13-21(24)28-15-19(14-17-8-4-2-5-9-17)22-29(25,26)16-18-10-6-3-7-11-18;1-26-19(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/h2,4-5,8-9,12-13,18-19,22H,3,6-7,10-11,14-16H2,1H3;2-13,19,22H,14-16H2,1H3;2-13,17,21H,14-15H2,1H3/b3*13-12+.
What are the key properties of 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?
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 has a molecular weight of 1244.47 g/mol, XLogP of 6.21, 29 rotatable bonds, 3 hydrogen bond donors, and 18 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;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 is sourced from PubChem (CID 160861650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).