3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid

C15H22N2O4S — CID 167934288

IUPAC3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid
SMILESCN(C1CCC1)S(=O)(=O)NCc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H22N2O4S/c1-17(14-3-2-4-14)22(20,21)16-11-13-7-5-12(6-8-13)9-10-15(18)19/h5-8,14,16H,2-4,9-11H2,1H3,(H,18,19)
InChIKeyVILRSDVYFXIOEW-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.52
Rot. Bonds8

About 3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid

3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid (PubChem CID 167934288) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid
PubChem CID167934288
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid
SMILESCN(C1CCC1)S(=O)(=O)NCc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H22N2O4S/c1-17(14-3-2-4-14)22(20,21)16-11-13-7-5-12(6-8-13)9-10-15(18)19/h5-8,14,16H,2-4,9-11H2,1H3,(H,18,19)
InChIKeyVILRSDVYFXIOEW-UHFFFAOYSA-N
XLogP1.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 105360943
3-[4-(methylaminomethyl)phenyl]propanoic acid
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3-[[cyclopropyl(methyl)sulfamoyl]amino]propylbenzene
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3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 82732341
3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid
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1-cyclopentyloxy-4-[(dimethylsulfamoylamino)methyl]benzene
CID 110781232
3-[4-[methyl-(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]phenyl]propanoic acid
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3-[4-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]phenyl]propanoic acid
CID 24580865
3-[4-(cyclobutylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340644
N-cyclohexyl-N-methyl-3-[4-(methylsulfamoyl)phenyl]propanamide
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CID 114959005

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid (CID 167934288) is 3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid is CN(C1CCC1)S(=O)(=O)NCc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is VILRSDVYFXIOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-17(14-3-2-4-14)22(20,21)16-11-13-7-5-12(6-8-13)9-10-15(18)19/h5-8,14,16H,2-4,9-11H2,1H3,(H,18,19).
What are the key properties of 3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid?
3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 326.42 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[cyclobutyl(methyl)sulfamoyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167934288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).