3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid

C12H18N2O5S — CID 103153862

IUPAC3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid
SMILESCNS(=O)(=O)c1ccc(NCC(CC(=O)O)OC)cc1
InChIInChI=1S/C12H18N2O5S/c1-13-20(17,18)11-5-3-9(4-6-11)14-8-10(19-2)7-12(15)16/h3-6,10,13-14H,7-8H2,1-2H3,(H,15,16)
InChIKeyHLJMTECMYZJJFY-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.50
Rot. Bonds8

About 3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid

3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid (PubChem CID 103153862) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid
PubChem CID103153862
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid
SMILESCNS(=O)(=O)c1ccc(NCC(CC(=O)O)OC)cc1
InChIInChI=1S/C12H18N2O5S/c1-13-20(17,18)11-5-3-9(4-6-11)14-8-10(19-2)7-12(15)16/h3-6,10,13-14H,7-8H2,1-2H3,(H,15,16)
InChIKeyHLJMTECMYZJJFY-UHFFFAOYSA-N
XLogP0.50
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-(2-methylpropylamino)benzenesulfonamide
CID 43453809
N-methyl-4-(2,3,3-trimethylbutylamino)benzenesulfonamide
CID 83144551
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]benzenesulfonamide
CID 113282613
3-methoxy-4-(methylsulfamoylamino)butanoic acid
CID 103153444
2-methyl-3-(methylamino)-N-[4-(methylsulfamoyl)phenyl]propanamide
CID 79196433
2-methyl-N-[4-(methylsulfamoyl)phenyl]propanamide
CID 17069914
4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid
CID 103153478
4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 43453851
3-[4-(methylsulfamoyl)anilino]propanamide
CID 43553678
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 174221258
3-methoxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
CID 103153533
4-[(4-cyano-3-methylphenyl)sulfonylamino]-3-methoxybutanoic acid
CID 106831575

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid?
The IUPAC name of 3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid (CID 103153862) is 3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid is CNS(=O)(=O)c1ccc(NCC(CC(=O)O)OC)cc1.
What is the InChIKey of 3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid?
The InChIKey is HLJMTECMYZJJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-13-20(17,18)11-5-3-9(4-6-11)14-8-10(19-2)7-12(15)16/h3-6,10,13-14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid?
3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-(methylsulfamoyl)anilino]butanoic acid is sourced from PubChem (CID 103153862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).