2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid

C13H16N2O5S — CID 61455010

IUPAC2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C13H16N2O5S/c1-10(13(16)17)21(18,19)15-11-5-4-6-12(9-11)20-8-3-2-7-14/h4-6,9-10,15H,2-3,8H2,1H3,(H,16,17)
InChIKeyHFFRMCSFQLZMGZ-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.58
Rot. Bonds8

About 2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid

2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid (PubChem CID 61455010) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid
PubChem CID61455010
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C13H16N2O5S/c1-10(13(16)17)21(18,19)15-11-5-4-6-12(9-11)20-8-3-2-7-14/h4-6,9-10,15H,2-3,8H2,1H3,(H,16,17)
InChIKeyHFFRMCSFQLZMGZ-UHFFFAOYSA-N
XLogP1.58
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(2-aminoethoxy)phenyl]sulfamoyl]propanoic acid
CID 63120963
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
CID 60933599
N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide
CID 60927655
N-[3-(3-cyanopropoxy)phenyl]-2-(4-phenylphenoxy)propanamide
CID 60531952
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
2-amino-N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]acetamide
CID 60928110
N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide
CID 55879730
4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile
CID 106757585
2-amino-N-[3-(3-cyanopropoxy)phenyl]hexanamide
CID 60927656

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid?
The IUPAC name of 2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid (CID 61455010) is 2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid?
The canonical SMILES for 2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Nc1cccc(OCCCC#N)c1.
What is the InChIKey of 2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid?
The InChIKey is HFFRMCSFQLZMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-10(13(16)17)21(18,19)15-11-5-4-6-12(9-11)20-8-3-2-7-14/h4-6,9-10,15H,2-3,8H2,1H3,(H,16,17).
What are the key properties of 2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid?
2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid has a molecular weight of 312.35 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 61455010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).