3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid

C14H19NO5S — CID 103338546

IUPAC3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid
SMILESC=CCN(CCOC)S(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H19NO5S/c1-4-8-15(9-10-20-3)21(18,19)13-7-5-6-12(11(13)2)14(16)17/h4-7H,1,8-10H2,2-3H3,(H,16,17)
InChIKeyVRMHLDQSUQRFBR-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.52
Rot. Bonds8

About 3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid

3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 103338546) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID103338546
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid
SMILESC=CCN(CCOC)S(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H19NO5S/c1-4-8-15(9-10-20-3)21(18,19)13-7-5-6-12(11(13)2)14(16)17/h4-7H,1,8-10H2,2-3H3,(H,16,17)
InChIKeyVRMHLDQSUQRFBR-UHFFFAOYSA-N
XLogP1.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide
CID 103340514
3-(dipropylsulfamoyl)-2-methylbenzoic acid
CID 63742799
3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743669
2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340007
3-[bis(cyanomethyl)sulfamoyl]-2-methylbenzoic acid
CID 63742974
3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide
CID 103339915
4-[[2-methoxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoic acid
CID 103338521
2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340564
2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 82949234
3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 63742310
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
5-(aminomethyl)-2-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340767

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid (CID 103338546) is 3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid is C=CCN(CCOC)S(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is VRMHLDQSUQRFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-4-8-15(9-10-20-3)21(18,19)13-7-5-6-12(11(13)2)14(16)17/h4-7H,1,8-10H2,2-3H3,(H,16,17).
What are the key properties of 3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid?
3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 103338546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).