2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid

C13H18ClNO5S — CID 107090087

IUPAC2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid
SMILESCCOCCN(CC)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H18ClNO5S/c1-3-15(7-8-20-4-2)21(18,19)10-5-6-11(13(16)17)12(14)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyKRPOQTZKCXVYQS-UHFFFAOYSA-N
MW335.81 g/mol
LogP2.09
Rot. Bonds8

About 2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid

2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid (PubChem CID 107090087) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid
PubChem CID107090087
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Name2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid
SMILESCCOCCN(CC)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H18ClNO5S/c1-3-15(7-8-20-4-2)21(18,19)10-5-6-11(13(16)17)12(14)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyKRPOQTZKCXVYQS-UHFFFAOYSA-N
XLogP2.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-ethoxyethyl(ethyl)sulfamoyl]-2-hydroxybenzoic acid
CID 63697925
2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
CID 104654355
2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 107090209
4-(diethylsulfamoyl)-2-hydroxybenzoic acid
CID 23009711
5-[2-ethoxyethyl(ethyl)sulfamoyl]furan-2-carboxylic acid
CID 63698098
2-chloro-4-[[2-ethoxyethyl(ethyl)carbamoyl]amino]benzoic acid
CID 63691124
N-(2-ethoxyethyl)-N-ethyl-4-(1-hydroxyethyl)benzenesulfonamide
CID 63691304
4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 65481240
4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 63690581
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478
2-chloro-5-[2,2-dichloroethyl(ethyl)sulfamoyl]benzoic acid
CID 70536672
2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid
CID 107090182

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid (CID 107090087) is 2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid is CCOCCN(CC)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid?
The InChIKey is KRPOQTZKCXVYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-3-15(7-8-20-4-2)21(18,19)10-5-6-11(13(16)17)12(14)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid?
2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid has a molecular weight of 335.81 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 107090087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).