1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate

C16H21NO6S — CID 126491686

IUPAC1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCCNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H21NO6S/c1-13(2)23-16(19)9-8-15(18)22-11-10-17-24(20,21)12-14-6-4-3-5-7-14/h3-9,13,17H,10-12H2,1-2H3/b9-8+
InChIKeyVTBGHIMLEPPGJP-CMDGGOBGSA-N
MW355.41 g/mol
LogP1.16
Rot. Bonds9

About 1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate

1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 126491686) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID126491686
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCCNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H21NO6S/c1-13(2)23-16(19)9-8-15(18)22-11-10-17-24(20,21)12-14-6-4-3-5-7-14/h3-9,13,17H,10-12H2,1-2H3/b9-8+
InChIKeyVTBGHIMLEPPGJP-CMDGGOBGSA-N
XLogP1.16
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate
CID 126491681
1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491791
1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492433
1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491717
bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126492735
1-O-[2-(2,2-dimethylpropylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491760
N-[2-(2-aminoethoxy)ethyl]-1-phenylmethanesulfonamide
CID 63765237
1-phenyl-N-(2-phenylmethoxyethyl)methanesulfonamide
CID 3764868
N-(3-bromobutyl)-1-phenylmethanesulfonamide
CID 114297745
ethyl 2-(benzylsulfonylamino)propanoate
CID 61235781
4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
CID 54472095
1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 126491686) is 1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate is CC(C)OC(=O)/C=C/C(=O)OCCNS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is VTBGHIMLEPPGJP-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-13(2)23-16(19)9-8-15(18)22-11-10-17-24(20,21)12-14-6-4-3-5-7-14/h3-9,13,17H,10-12H2,1-2H3/b9-8+.
What are the key properties of 1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 355.41 g/mol, XLogP of 1.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 126491686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).