dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate

C16H21NO6S — CID 31481427

IUPACdimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate
SMILESC=C(C)CN(CC)S(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C16H21NO6S/c1-6-17(10-11(2)3)24(20,21)14-8-12(15(18)22-4)7-13(9-14)16(19)23-5/h7-9H,2,6,10H2,1,3-5H3
InChIKeyFCUBMKLNZHRODO-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.85
Rot. Bonds7

About dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate (PubChem CID 31481427) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate
PubChem CID31481427
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Namedimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate
SMILESC=C(C)CN(CC)S(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C16H21NO6S/c1-6-17(10-11(2)3)24(20,21)14-8-12(15(18)22-4)7-13(9-14)16(19)23-5/h7-9H,2,6,10H2,1,3-5H3
InChIKeyFCUBMKLNZHRODO-UHFFFAOYSA-N
XLogP1.85
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate 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

methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 61113088
methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 52575980
2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid
CID 61012663
4-[ethyl(2-methylprop-2-enyl)sulfamoyl]thiophene-2-carboxylic acid
CID 55150197
4-amino-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 43119905
3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61112529
N-ethyl-4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 81427608
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid
CID 21429819
2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
CID 104654355
methyl 3-[benzyl(ethyl)sulfamoyl]benzoate
CID 31701224
N-[3-[ethyl(2-methylprop-2-enyl)sulfamoyl]-4-methylphenyl]acetamide
CID 39792493
3-amino-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61112335

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate (CID 31481427) is dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate is C=C(C)CN(CC)S(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate?
The InChIKey is FCUBMKLNZHRODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-6-17(10-11(2)3)24(20,21)14-8-12(15(18)22-4)7-13(9-14)16(19)23-5/h7-9H,2,6,10H2,1,3-5H3.
What are the key properties of dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate?
dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate has a molecular weight of 355.41 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 31481427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).