2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate

C13H18ClNO5S — CID 82879650

IUPAC2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
SMILESCCCOCCOC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H18ClNO5S/c1-3-4-19-5-6-20-13(16)11-7-10(14)8-12(9(11)2)21(15,17)18/h7-8H,3-6H2,1-2H3,(H2,15,17,18)
InChIKeyOOBYLMICIDFWTA-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.88
Rot. Bonds7

About 2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate

2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate (PubChem CID 82879650) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
PubChem CID82879650
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Name2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
SMILESCCCOCCOC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H18ClNO5S/c1-3-4-19-5-6-20-13(16)11-7-10(14)8-12(9(11)2)21(15,17)18/h7-8H,3-6H2,1-2H3,(H2,15,17,18)
InChIKeyOOBYLMICIDFWTA-UHFFFAOYSA-N
XLogP1.88
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 65373182
2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890673
2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65374927
2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 106207164
2-methoxyethyl 2,5-dichloro-3-sulfamoylbenzoate
CID 65380265
2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate
CID 81480042
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate
CID 65382503
5-chloro-2-methyl-N-propan-2-yl-N-propyl-3-sulfamoylbenzamide
CID 82878197
N-butyl-5-chloro-N,2-dimethyl-3-sulfamoylbenzamide
CID 82890834
2-propoxyethyl 3-bromo-5-chlorosulfonyl-4-methylbenzoate
CID 81479662

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate?
The IUPAC name of 2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate (CID 82879650) is 2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for 2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate?
The canonical SMILES for 2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate is CCCOCCOC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate?
The InChIKey is OOBYLMICIDFWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-3-4-19-5-6-20-13(16)11-7-10(14)8-12(9(11)2)21(15,17)18/h7-8H,3-6H2,1-2H3,(H2,15,17,18).
What are the key properties of 2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate?
2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate has a molecular weight of 335.81 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 82879650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).