2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C17H18ClNO6S — CID 8722281

IUPAC2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)OCCOc2ccccc2)ccc1Cl
InChIInChI=1S/C17H18ClNO6S/c1-19(23-2)26(21,22)16-12-13(8-9-15(16)18)17(20)25-11-10-24-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3
InChIKeyCDGFSKNUMLWHKE-UHFFFAOYSA-N
MW399.85 g/mol
LogP2.76
Rot. Bonds8

About 2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8722281) has the molecular formula C17H18ClNO6S and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8722281
Molecular FormulaC17H18ClNO6S
Molecular Weight399.85 g/mol
Exact Mass399.05
IUPAC Name2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)OCCOc2ccccc2)ccc1Cl
InChIInChI=1S/C17H18ClNO6S/c1-19(23-2)26(21,22)16-12-13(8-9-15(16)18)17(20)25-11-10-24-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3
InChIKeyCDGFSKNUMLWHKE-UHFFFAOYSA-N
XLogP2.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513690
2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722379
2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722382
(2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631211
1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738500
(3-fluorophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722291
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738377
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150
(2-oxo-1,2-diphenylethyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 46825504
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631224
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of 2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 8722281) is 2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for 2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for 2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cc(C(=O)OCCOc2ccccc2)ccc1Cl.
What is the InChIKey of 2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is CDGFSKNUMLWHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO6S/c1-19(23-2)26(21,22)16-12-13(8-9-15(16)18)17(20)25-11-10-24-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 399.85 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8722281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).