[3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate

C17H19NO7S — CID 32939387

IUPAC[3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate
SMILESCCOC(=O)Nc1cccc(OS(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C17H19NO7S/c1-4-24-17(19)18-12-6-5-7-13(10-12)25-26(20,21)14-8-9-15(22-2)16(11-14)23-3/h5-11H,4H2,1-3H3,(H,18,19)
InChIKeySVQHRKVAKOHPBS-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.04
Rot. Bonds7

About [3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate

[3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate (PubChem CID 32939387) has the molecular formula C17H19NO7S and a molecular weight of 381.41 g/mol. Its IUPAC name is [3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name[3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate
PubChem CID32939387
Molecular FormulaC17H19NO7S
Molecular Weight381.41 g/mol
Exact Mass381.09
IUPAC Name[3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate
SMILESCCOC(=O)Nc1cccc(OS(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C17H19NO7S/c1-4-24-17(19)18-12-6-5-7-13(10-12)25-26(20,21)14-8-9-15(22-2)16(11-14)23-3/h5-11H,4H2,1-3H3,(H,18,19)
InChIKeySVQHRKVAKOHPBS-UHFFFAOYSA-N
XLogP3.04
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate 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

[3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate
CID 39792626
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl N-[(3,4-dimethoxyphenyl)sulfonylamino]carbamate
CID 26970116
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
ethyl N-(3-propoxyphenyl)carbamate
CID 60643143
ethyl N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamate
CID 7908123
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659667
ethyl N-[(3-methoxyphenyl)carbamoyl]carbamate
CID 13221153
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
2-methoxy-N-(3-methoxyphenyl)-5-sulfamoylbenzamide
CID 27167646

Frequently Asked Questions

What is the IUPAC name of [3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate?
The IUPAC name of [3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate (CID 32939387) is [3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate.
What is the SMILES notation for [3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate?
The canonical SMILES for [3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate is CCOC(=O)Nc1cccc(OS(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of [3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate?
The InChIKey is SVQHRKVAKOHPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7S/c1-4-24-17(19)18-12-6-5-7-13(10-12)25-26(20,21)14-8-9-15(22-2)16(11-14)23-3/h5-11H,4H2,1-3H3,(H,18,19).
What are the key properties of [3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate?
[3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate has a molecular weight of 381.41 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 32939387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).