ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate

C14H21NO5S — CID 43574674

IUPACethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(CCO)C(C)C)cc1
InChIInChI=1S/C14H21NO5S/c1-4-20-14(17)12-5-7-13(8-6-12)21(18,19)15(9-10-16)11(2)3/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyCMLFZHXYBCLPGS-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.25
Rot. Bonds7

About ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate

ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 43574674) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID43574674
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Nameethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(CCO)C(C)C)cc1
InChIInChI=1S/C14H21NO5S/c1-4-20-14(17)12-5-7-13(8-6-12)21(18,19)15(9-10-16)11(2)3/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyCMLFZHXYBCLPGS-UHFFFAOYSA-N
XLogP1.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3-amino-4-methylpentyl)-methylsulfamoyl]benzoate;hydrochloride
CID 119992233
N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 112517569
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
ethyl 4-[2-hydroxyethyl(methyl)amino]benzoate
CID 10242689
ethyl 4-[azetidin-3-yl(methyl)sulfamoyl]benzoate
CID 66185248
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036
3-amino-4-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577710
ethyl 4-[(2-ethoxy-2-oxoethyl)-(2-methoxyethyl)sulfamoyl]benzoate
CID 55729104
ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate
CID 75443991
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate (CID 43574674) is ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(CCO)C(C)C)cc1.
What is the InChIKey of ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is CMLFZHXYBCLPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-20-14(17)12-5-7-13(8-6-12)21(18,19)15(9-10-16)11(2)3/h5-8,11,16H,4,9-10H2,1-3H3.
What are the key properties of ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate?
ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 315.39 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 43574674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).