[4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate

C21H24N2O7S — CID 10225728

IUPAC[4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
SMILESCOC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H24N2O7S/c1-21(2,3)20(26)30-14-9-11-15(12-10-14)31(27,28)23-17-8-6-5-7-16(17)19(25)22-13-18(24)29-4/h5-12,23H,13H2,1-4H3,(H,22,25)
InChIKeyVXISQWMIJBHBNO-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.34
Rot. Bonds7

About [4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate

[4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 10225728) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is [4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID10225728
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name[4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
SMILESCOC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H24N2O7S/c1-21(2,3)20(26)30-14-9-11-15(12-10-14)31(27,28)23-17-8-6-5-7-16(17)19(25)22-13-18(24)29-4/h5-12,23H,13H2,1-4H3,(H,22,25)
InChIKeyVXISQWMIJBHBNO-UHFFFAOYSA-N
XLogP2.34
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
CID 22992413
2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid
CID 163517045
2-[[2-[(4-hydroxyphenyl)sulfonylamino]benzoyl]amino]acetate
CID 21149986
2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid
CID 170404596
[4-[[2-[(E)-hydroxyiminomethyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 118010067
[4-[[2-(1-nitrosoethyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 123690199
N-(2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 31324731
methyl 2-[4-[[2-(cyclopropylcarbamoyl)phenyl]sulfamoyl]phenoxy]acetate
CID 17234061
2-(benzenesulfonamido)-N-(3-methoxypropyl)benzamide
CID 2967457
N-tert-butyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 17154391
N-(2-methoxyethyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 31754216
2-[(4-ethoxyphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 1006691

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate (CID 10225728) is [4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate is COC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is VXISQWMIJBHBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-21(2,3)20(26)30-14-9-11-15(12-10-14)31(27,28)23-17-8-6-5-7-16(17)19(25)22-13-18(24)29-4/h5-12,23H,13H2,1-4H3,(H,22,25).
What are the key properties of [4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate?
[4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 448.50 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10225728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).