methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate

C14H21NO4S — CID 60715387

IUPACmethyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H21NO4S/c1-11-7-8-13(12(2)10-11)20(17,18)15(3)9-5-6-14(16)19-4/h7-8,10H,5-6,9H2,1-4H3
InChIKeyCIIDYHAIIVFQPY-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.88
Rot. Bonds6

About methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate

methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate (PubChem CID 60715387) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate
PubChem CID60715387
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namemethyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H21NO4S/c1-11-7-8-13(12(2)10-11)20(17,18)15(3)9-5-6-14(16)19-4/h7-8,10H,5-6,9H2,1-4H3
InChIKeyCIIDYHAIIVFQPY-UHFFFAOYSA-N
XLogP1.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate 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 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate
CID 61105145
methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
CID 60715415
methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate
CID 39666496
methyl 4-[[2-(2,4-dimethylanilino)-2-oxoethyl]-methylamino]butanoate
CID 62012302
methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715418
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate
CID 61047612
methyl 4-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715440
methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
CID 60715335
N,2,4-trimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 110716059
4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid
CID 43351477
3-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748387

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate (CID 60715387) is methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate?
The InChIKey is CIIDYHAIIVFQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-7-8-13(12(2)10-11)20(17,18)15(3)9-5-6-14(16)19-4/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate?
methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate has a molecular weight of 299.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 60715387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).