3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid

C14H21NO5S — CID 43716797

IUPAC3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid
SMILESCC(C)Oc1ccccc1C(C)NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C14H21NO5S/c1-10(2)20-13-7-5-4-6-12(13)11(3)15-21(18,19)9-8-14(16)17/h4-7,10-11,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyICWIIIMOCZQEAX-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.93
Rot. Bonds8

About 3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid

3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid (PubChem CID 43716797) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid
PubChem CID43716797
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid
SMILESCC(C)Oc1ccccc1C(C)NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C14H21NO5S/c1-10(2)20-13-7-5-4-6-12(13)11(3)15-21(18,19)9-8-14(16)17/h4-7,10-11,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyICWIIIMOCZQEAX-UHFFFAOYSA-N
XLogP1.93
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2-methoxyphenyl)ethylsulfamoyl]propanoic acid
CID 43361900
N-[(1S)-1-(2-propan-2-yloxyphenyl)ethyl]propane-1-sulfonamide
CID 94661169
3-[1-(2-methoxyphenyl)propylsulfamoyl]propanoic acid
CID 43709145
5-oxo-5-[1-(2-propan-2-yloxyphenyl)ethylamino]pentanoic acid
CID 60941628
1-propan-2-yloxy-2-[1-(sulfamoylamino)ethyl]benzene
CID 112686035
N-[(1R)-1-(2-methoxyphenyl)ethyl]ethanesulfonamide
CID 28560659
2-chloro-N-[1-(2-methoxyphenyl)ethyl]ethanesulfonamide
CID 107650835
N-[(1S)-1-(2-methoxyphenyl)ethyl]-1-phenylmethanesulfonamide
CID 33037571
3-[1-(furan-2-yl)ethylsulfamoyl]propanoic acid
CID 43535671
3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid
CID 43095049
3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid
CID 81350145
2-methoxy-N-[1-(2-propan-2-yloxyphenyl)ethyl]propanamide
CID 47308123

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid?
The IUPAC name of 3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid (CID 43716797) is 3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid is CC(C)Oc1ccccc1C(C)NS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid?
The InChIKey is ICWIIIMOCZQEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(2)20-13-7-5-4-6-12(13)11(3)15-21(18,19)9-8-14(16)17/h4-7,10-11,15H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid?
3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid is sourced from PubChem (CID 43716797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).