3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate

C12H16ClNO5S — CID 107101090

IUPAC3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate
SMILESCOCCCOC(=O)c1cc(S(N)(=O)=O)cc(Cl)c1C
InChIInChI=1S/C12H16ClNO5S/c1-8-10(12(15)19-5-3-4-18-2)6-9(7-11(8)13)20(14,16)17/h6-7H,3-5H2,1-2H3,(H2,14,16,17)
InChIKeyKHSJACNKZAORQZ-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.49
Rot. Bonds6

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

3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate (PubChem CID 107101090) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate
PubChem CID107101090
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate
SMILESCOCCCOC(=O)c1cc(S(N)(=O)=O)cc(Cl)c1C
InChIInChI=1S/C12H16ClNO5S/c1-8-10(12(15)19-5-3-4-18-2)6-9(7-11(8)13)20(14,16)17/h6-7H,3-5H2,1-2H3,(H2,14,16,17)
InChIKeyKHSJACNKZAORQZ-UHFFFAOYSA-N
XLogP1.49
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.49
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

3-chloro-N-(2-methoxyethyl)-2-methyl-5-sulfamoylbenzamide
CID 107100880
3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate
CID 65381030
3-chloro-2-methyl-5-sulfamoylbenzamide
CID 107100898
3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
CID 65381235
3-methoxypropyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65397137
3-chloro-2-methyl-N-(2-methylsulfonylethyl)-5-sulfamoylbenzamide
CID 107100939
4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate
CID 81454421
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 107100667
ethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 63840159
2-methoxyethyl 2,5-dichloro-3-sulfamoylbenzoate
CID 65380265
2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
3-chloro-N-(3-cyclopropylpropyl)-2-methyl-5-sulfamoylbenzamide
CID 107101066

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate?
The IUPAC name of 3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate (CID 107101090) is 3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for 3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for 3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate is COCCCOC(=O)c1cc(S(N)(=O)=O)cc(Cl)c1C.
What is the InChIKey of 3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate?
The InChIKey is KHSJACNKZAORQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-8-10(12(15)19-5-3-4-18-2)6-9(7-11(8)13)20(14,16)17/h6-7H,3-5H2,1-2H3,(H2,14,16,17).
What are the key properties of 3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate?
3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate has a molecular weight of 321.78 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 107101090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).