3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid

C12H17NO5S — CID 60951989

IUPAC3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
SMILESCCN(CCO)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H17NO5S/c1-3-13(6-7-14)19(17,18)11-8-10(12(15)16)5-4-9(11)2/h4-5,8,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyXVOWUBICICQGKA-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.70
Rot. Bonds6

About 3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid

3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 60951989) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID60951989
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
SMILESCCN(CCO)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H17NO5S/c1-3-13(6-7-14)19(17,18)11-8-10(12(15)16)5-4-9(11)2/h4-5,8,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyXVOWUBICICQGKA-UHFFFAOYSA-N
XLogP0.70
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl(2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 43273604
5-amino-N-ethyl-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 54879902
3-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 43578757
4-[[3-(diethylsulfamoyl)-4-methylphenyl]carbamoyl]benzoic acid
CID 45337189
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
N,N-diethyl-2-methyl-5-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2648443
3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid
CID 43270265
4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 104654629
2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]-(2-methoxyethyl)amino]acetic acid
CID 119189513
N-butan-2-yl-3-(diethylsulfamoyl)-N,4-dimethylbenzamide
CID 134006059
3-(diethylsulfamoyl)-4-methyl-N,N-bis(prop-2-enyl)benzamide
CID 78784360
3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid
CID 3917866

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid (CID 60951989) is 3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid is CCN(CCO)S(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is XVOWUBICICQGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-3-13(6-7-14)19(17,18)11-8-10(12(15)16)5-4-9(11)2/h4-5,8,14H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid?
3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 60951989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).