methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate

C15H23NO4S — CID 78907308

IUPACmethyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C15H23NO4S/c1-11-6-7-12(15(2,3)4)10-13(11)21(18,19)16-9-8-14(17)20-5/h6-7,10,16H,8-9H2,1-5H3
InChIKeyGXFUBLNFPBTHGG-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.13
Rot. Bonds5

About methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate

methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate (PubChem CID 78907308) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate
PubChem CID78907308
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Namemethyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C15H23NO4S/c1-11-6-7-12(15(2,3)4)10-13(11)21(18,19)16-9-8-14(17)20-5/h6-7,10,16H,8-9H2,1-5H3
InChIKeyGXFUBLNFPBTHGG-UHFFFAOYSA-N
XLogP2.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate 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-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate
CID 61299363
5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide
CID 78967386
3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 79027133
methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate
CID 115232370
methyl 3-[(2-methoxyphenyl)sulfonylamino]propanoate
CID 60639551
5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide
CID 104858895
3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
methyl 3-[(2-aminophenyl)sulfonylamino]propanoate
CID 43665938
methyl 3-[(5-amino-2-fluorophenyl)sulfonylamino]propanoate
CID 43665947
methyl 3-[(4-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665942
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate (CID 78907308) is methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate?
The InChIKey is GXFUBLNFPBTHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-11-6-7-12(15(2,3)4)10-13(11)21(18,19)16-9-8-14(17)20-5/h6-7,10,16H,8-9H2,1-5H3.
What are the key properties of methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate?
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate has a molecular weight of 313.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 78907308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).