1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate

C16H21NO6S — CID 126491717

IUPAC1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(COC(=O)/C=C/C(=O)OC(C)C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21NO6S/c1-12(2)23-16(19)10-9-15(18)22-11-13(3)17-24(20,21)14-7-5-4-6-8-14/h4-10,12-13,17H,11H2,1-3H3/b10-9+
InChIKeyOMCLQFGNOANGAM-MDZDMXLPSA-N
MW355.41 g/mol
LogP1.40
Rot. Bonds8

About 1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate

1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 126491717) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID126491717
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(COC(=O)/C=C/C(=O)OC(C)C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21NO6S/c1-12(2)23-16(19)10-9-15(18)22-11-13(3)17-24(20,21)14-7-5-4-6-8-14/h4-10,12-13,17H,11H2,1-3H3/b10-9+
InChIKeyOMCLQFGNOANGAM-MDZDMXLPSA-N
XLogP1.40
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.40
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-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491777
1-O-[2-(2,2-dimethylpropylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491760
N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 47957316
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
1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491686
(2R)-2-(benzenesulfonamido)propanamide
CID 970705
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
prop-2-enyl (2S,3S)-2-(benzenesulfonamido)-3-methylpentanoate
CID 139807925
bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate
CID 126492759
N-[(2R)-5-hydroxypentan-2-yl]benzenesulfonamide
CID 97051720
1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492433

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 126491717) is 1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate is CC(COC(=O)/C=C/C(=O)OC(C)C)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is OMCLQFGNOANGAM-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-12(2)23-16(19)10-9-15(18)22-11-13(3)17-24(20,21)14-7-5-4-6-8-14/h4-10,12-13,17H,11H2,1-3H3/b10-9+.
What are the key properties of 1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 355.41 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 126491717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).