3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate

C11H13Cl2NO5S — CID 65381030

IUPAC3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate
SMILESCOCCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NO5S/c1-18-3-2-4-19-11(15)7-5-10(20(14,16)17)9(13)6-8(7)12/h5-6H,2-4H2,1H3,(H2,14,16,17)
InChIKeyRKTNSOZOUHEDGQ-UHFFFAOYSA-N
MW342.20 g/mol
LogP1.83
Rot. Bonds6

About 3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate

3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate (PubChem CID 65381030) has the molecular formula C11H13Cl2NO5S and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate
PubChem CID65381030
Molecular FormulaC11H13Cl2NO5S
Molecular Weight342.20 g/mol
Exact Mass340.99
IUPAC Name3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate
SMILESCOCCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2NO5S/c1-18-3-2-4-19-11(15)7-5-10(20(14,16)17)9(13)6-8(7)12/h5-6H,2-4H2,1H3,(H2,14,16,17)
InChIKeyRKTNSOZOUHEDGQ-UHFFFAOYSA-N
XLogP1.83
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 51.83
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

2,4-dichloro-N-(3-methoxypropyl)-5-sulfamoylbenzamide
CID 60636009
2,4-dichloro-N-(1-methoxypropan-2-yl)-5-sulfamoylbenzamide
CID 60637644
3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate
CID 107101090
propyl 4-bromo-2-chloro-5-sulfamoylbenzoate
CID 65380802
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
2,4-dichloro-N-(1-methoxybutan-2-yl)-5-sulfamoylbenzamide
CID 64688965
2-methoxyethyl 2,5-dichloro-3-sulfamoylbenzoate
CID 65380265
hexyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375280
bis(2,4-dichloro-5-sulfamoylbenzoic acid);ethane-1,2-diamine
CID 50942703
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
N-tert-butyl-2,4-dichloro-5-sulfamoylbenzamide
CID 60699230
2,4-dichloro-N-pentyl-5-sulfamoylbenzamide
CID 60635006

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate?
The IUPAC name of 3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate (CID 65381030) is 3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate.
What is the SMILES notation for 3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate?
The canonical SMILES for 3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate is COCCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl.
What is the InChIKey of 3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate?
The InChIKey is RKTNSOZOUHEDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO5S/c1-18-3-2-4-19-11(15)7-5-10(20(14,16)17)9(13)6-8(7)12/h5-6H,2-4H2,1H3,(H2,14,16,17).
What are the key properties of 3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate?
3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate has a molecular weight of 342.20 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate is sourced from PubChem (CID 65381030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).