methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate

C18H17ClN2O7S — CID 38112399

IUPACmethyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1
InChIInChI=1S/C18H17ClN2O7S/c1-26-18(23)11-3-2-4-12(7-11)27-6-5-20-29(24,25)16-9-15-14(8-13(16)19)21-17(22)10-28-15/h2-4,7-9,20H,5-6,10H2,1H3,(H,21,22)
InChIKeyDYFOXKQPMMISEZ-UHFFFAOYSA-N
MW440.86 g/mol
LogP1.81
Rot. Bonds7

About methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate

methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate (PubChem CID 38112399) has the molecular formula C18H17ClN2O7S and a molecular weight of 440.86 g/mol. Its IUPAC name is methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate
PubChem CID38112399
Molecular FormulaC18H17ClN2O7S
Molecular Weight440.86 g/mol
Exact Mass440.04
IUPAC Namemethyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1
InChIInChI=1S/C18H17ClN2O7S/c1-26-18(23)11-3-2-4-12(7-11)27-6-5-20-29(24,25)16-9-15-14(8-13(16)19)21-17(22)10-28-15/h2-4,7-9,20H,5-6,10H2,1H3,(H,21,22)
InChIKeyDYFOXKQPMMISEZ-UHFFFAOYSA-N
XLogP1.81
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
CID 35317371
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methylpropoxy)benzamide
CID 55620019
6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55681625
methyl 3-[2-(3-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 34111692
6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 55681530
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 86937171
N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 52579392
(4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55682260
N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548331
6-chloro-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682093

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate?
The IUPAC name of methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate (CID 38112399) is methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate?
The canonical SMILES for methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate is COC(=O)c1cccc(OCCNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1.
What is the InChIKey of methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate?
The InChIKey is DYFOXKQPMMISEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O7S/c1-26-18(23)11-3-2-4-12(7-11)27-6-5-20-29(24,25)16-9-15-14(8-13(16)19)21-17(22)10-28-15/h2-4,7-9,20H,5-6,10H2,1H3,(H,21,22).
What are the key properties of methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate?
methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate has a molecular weight of 440.86 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]ethoxy]benzoate is sourced from PubChem (CID 38112399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).