4-[(4-methylphenyl)methylsulfamoyl]butanoic acid

C12H17NO4S — CID 28513518

IUPAC4-[(4-methylphenyl)methylsulfamoyl]butanoic acid
SMILESCc1ccc(CNS(=O)(=O)CCCC(=O)O)cc1
InChIInChI=1S/C12H17NO4S/c1-10-4-6-11(7-5-10)9-13-18(16,17)8-2-3-12(14)15/h4-7,13H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyXABRTGCTIYQPJO-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.28
Rot. Bonds7

About 4-[(4-methylphenyl)methylsulfamoyl]butanoic acid

4-[(4-methylphenyl)methylsulfamoyl]butanoic acid (PubChem CID 28513518) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylsulfamoyl]butanoic acid
PubChem CID28513518
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name4-[(4-methylphenyl)methylsulfamoyl]butanoic acid
SMILESCc1ccc(CNS(=O)(=O)CCCC(=O)O)cc1
InChIInChI=1S/C12H17NO4S/c1-10-4-6-11(7-5-10)9-13-18(16,17)8-2-3-12(14)15/h4-7,13H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyXABRTGCTIYQPJO-UHFFFAOYSA-N
XLogP1.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxyphenyl)methylsulfamoyl]butanoic acid
CID 28513568
N-[(4-methylphenyl)methyl]-3-phenylpropane-1-sulfonamide
CID 113098105
4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid
CID 166239309
4-[(3-aminophenyl)methylsulfamoyl]butanoic acid
CID 54951855
2-(2-aminoethylamino)-N-[(4-methylphenyl)methyl]ethanesulfonamide
CID 102359293
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
4-[(5-ethylthiophen-2-yl)methylsulfamoyl]butanoic acid
CID 106003812
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
4-[(2-methylpyrazol-3-yl)methylsulfamoyl]butanoic acid
CID 63302413
dodecanedioic acid;1,4-xylene
CID 66586315
4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]butanoic acid
CID 106032725
N-[2-(benzylsulfamoyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 55726790

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methylsulfamoyl]butanoic acid?
The IUPAC name of 4-[(4-methylphenyl)methylsulfamoyl]butanoic acid (CID 28513518) is 4-[(4-methylphenyl)methylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(4-methylphenyl)methylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[(4-methylphenyl)methylsulfamoyl]butanoic acid is Cc1ccc(CNS(=O)(=O)CCCC(=O)O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methylsulfamoyl]butanoic acid?
The InChIKey is XABRTGCTIYQPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-10-4-6-11(7-5-10)9-13-18(16,17)8-2-3-12(14)15/h4-7,13H,2-3,8-9H2,1H3,(H,14,15).
What are the key properties of 4-[(4-methylphenyl)methylsulfamoyl]butanoic acid?
4-[(4-methylphenyl)methylsulfamoyl]butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methylsulfamoyl]butanoic acid is sourced from PubChem (CID 28513518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).