methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate

C21H19NO7S2 — CID 10766425

IUPACmethyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
SMILESCOC(=O)C(NS(=O)(=O)c1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19NO7S2/c1-28-21(23)20(22-30(24,25)18-8-4-2-5-9-18)16-12-14-17(15-13-16)29-31(26,27)19-10-6-3-7-11-19/h2-15,20,22H,1H3
InChIKeyUQDHSJNJTDKCTH-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.65
Rot. Bonds8

About methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate

methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate (PubChem CID 10766425) has the molecular formula C21H19NO7S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
PubChem CID10766425
Molecular FormulaC21H19NO7S2
Molecular Weight461.52 g/mol
Exact Mass461.06
IUPAC Namemethyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
SMILESCOC(=O)C(NS(=O)(=O)c1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H19NO7S2/c1-28-21(23)20(22-30(24,25)18-8-4-2-5-9-18)16-12-14-17(15-13-16)29-31(26,27)19-10-6-3-7-11-19/h2-15,20,22H,1H3
InChIKeyUQDHSJNJTDKCTH-UHFFFAOYSA-N
XLogP2.65
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
methyl 2-[(4-iodophenyl)sulfonylamino]-2-phenylacetate
CID 3676370
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
methyl (2R)-2-[(4-bromophenyl)sulfonylamino]-2-(4-phenylmethoxyphenyl)acetate
CID 154634382
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887
tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034449
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
CID 45377600
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate?
The IUPAC name of methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate (CID 10766425) is methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate.
What is the SMILES notation for methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate?
The canonical SMILES for methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate is COC(=O)C(NS(=O)(=O)c1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate?
The InChIKey is UQDHSJNJTDKCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7S2/c1-28-21(23)20(22-30(24,25)18-8-4-2-5-9-18)16-12-14-17(15-13-16)29-31(26,27)19-10-6-3-7-11-19/h2-15,20,22H,1H3.
What are the key properties of methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate?
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate has a molecular weight of 461.52 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate is sourced from PubChem (CID 10766425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).