methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate

C17H27NO4S — CID 100544706

IUPACmethyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)ccc1C
InChIInChI=1S/C17H27NO4S/c1-12-8-9-13(10-14(12)15(19)22-7)23(20,21)18-17(5,6)11-16(2,3)4/h8-10,18H,11H2,1-7H3
InChIKeyLQLXEMACBXMDJI-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.27
Rot. Bonds5

About methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate

methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate (PubChem CID 100544706) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate
PubChem CID100544706
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Namemethyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)ccc1C
InChIInChI=1S/C17H27NO4S/c1-12-8-9-13(10-14(12)15(19)22-7)23(20,21)18-17(5,6)11-16(2,3)4/h8-10,18H,11H2,1-7H3
InChIKeyLQLXEMACBXMDJI-UHFFFAOYSA-N
XLogP3.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate 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 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride
CID 119985415
4-fluoro-3-methyl-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 2147929
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 120717694
methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate
CID 100566433
methyl 5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-2-methylbenzoate
CID 100558556
methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate
CID 133265218
methyl 5-[1-(4-methoxyphenyl)propylsulfamoyl]-2-methylbenzoate
CID 133161339
methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
CID 100695565
4-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068833
5-(tert-butylsulfamoyl)-2-methyl-N-propan-2-ylbenzamide
CID 6463060
methyl 5-[[(1S)-1-(4-ethylphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100500705

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate?
The IUPAC name of methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate (CID 100544706) is methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate is COC(=O)c1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)ccc1C.
What is the InChIKey of methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate?
The InChIKey is LQLXEMACBXMDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-12-8-9-13(10-14(12)15(19)22-7)23(20,21)18-17(5,6)11-16(2,3)4/h8-10,18H,11H2,1-7H3.
What are the key properties of methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate?
methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate has a molecular weight of 341.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 100544706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).