2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid

C15H23NO4S — CID 61454832

IUPAC2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)NS(=O)(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C15H23NO4S/c1-10(2)9-13-5-7-14(8-6-13)11(3)16-21(19,20)12(4)15(17)18/h5-8,10-12,16H,9H2,1-4H3,(H,17,18)
InChIKeyBKVGWCDTLLJTAZ-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.34
Rot. Bonds7

About 2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid

2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid (PubChem CID 61454832) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid
PubChem CID61454832
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)NS(=O)(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C15H23NO4S/c1-10(2)9-13-5-7-14(8-6-13)11(3)16-21(19,20)12(4)15(17)18/h5-8,10-12,16H,9H2,1-4H3,(H,17,18)
InChIKeyBKVGWCDTLLJTAZ-UHFFFAOYSA-N
XLogP2.34
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1S)-1-(4-methoxyphenyl)ethyl]sulfamoyl]propanoic acid
CID 81370607
4-(2-methylpropyl)-N-(1-phenylethyl)benzenesulfonamide
CID 19680813
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
2-[1-(3-hydroxyphenyl)ethylsulfamoyl]propanoic acid
CID 54947912
2-[1-(3-fluorophenyl)ethylsulfamoyl]propanoic acid
CID 54964068
3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
CID 45117186
N-[1-[4-(2-methylpropyl)phenyl]ethyl]benzamide
CID 4837318
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463
N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]benzamide
CID 2452902
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]benzamide
CID 2452904

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid?
The IUPAC name of 2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid (CID 61454832) is 2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid is CC(C)Cc1ccc(C(C)NS(=O)(=O)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid?
The InChIKey is BKVGWCDTLLJTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-10(2)9-13-5-7-14(8-6-13)11(3)16-21(19,20)12(4)15(17)18/h5-8,10-12,16H,9H2,1-4H3,(H,17,18).
What are the key properties of 2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid?
2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid is sourced from PubChem (CID 61454832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).