4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid

C14H20N2O5S — CID 119136438

IUPAC4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20N2O5S/c1-15(10-6-9-14(18)19)13(17)11-16(2)22(20,21)12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H,18,19)
InChIKeyMWHKVIUEOIJMGZ-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.63
Rot. Bonds8

About 4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid

4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid (PubChem CID 119136438) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid
PubChem CID119136438
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20N2O5S/c1-15(10-6-9-14(18)19)13(17)11-16(2)22(20,21)12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H,18,19)
InChIKeyMWHKVIUEOIJMGZ-UHFFFAOYSA-N
XLogP0.63
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic 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

3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid
CID 119232770
3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190065
2-[benzenesulfonyl(methyl)amino]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55623064
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid
CID 139030633
2-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]acetic acid
CID 119192737
N-benzyl-2-[(4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 1329406
2-[benzenesulfonyl(methyl)amino]-N-[(2-ethoxyphenyl)methyl]-N-methylacetamide
CID 55957400
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-methyl-N-(3-phenoxypropyl)acetamide
CID 33172341
2-[benzenesulfonyl(methyl)amino]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78767125
N-[2-(2-fluorophenoxy)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 26960625

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid (CID 119136438) is 4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid?
The InChIKey is MWHKVIUEOIJMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-15(10-6-9-14(18)19)13(17)11-16(2)22(20,21)12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid?
4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid has a molecular weight of 328.39 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 119136438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).