4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid

C13H19NO5S — CID 63290444

IUPAC4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid
SMILESCOCCCS(=O)(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO5S/c1-19-9-2-10-20(17,18)14-8-7-11-3-5-12(6-4-11)13(15)16/h3-6,14H,2,7-10H2,1H3,(H,15,16)
InChIKeyNUCNNUFFZPZHCK-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.88
Rot. Bonds9

About 4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid

4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid (PubChem CID 63290444) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid
PubChem CID63290444
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid
SMILESCOCCCS(=O)(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO5S/c1-19-9-2-10-20(17,18)14-8-7-11-3-5-12(6-4-11)13(15)16/h3-6,14H,2,7-10H2,1H3,(H,15,16)
InChIKeyNUCNNUFFZPZHCK-UHFFFAOYSA-N
XLogP0.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
CID 12945832
N-[2-(4-aminophenyl)ethyl]-3-methoxypropane-1-sulfonamide
CID 63290076
4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid
CID 64987591
2-methoxy-N-[2-(4-nitrophenyl)ethyl]ethanesulfonamide
CID 110311225
3-(3-methoxypropylsulfamoylmethyl)benzoic acid
CID 43362620
4-[2-(diethylsulfamoylamino)ethyl]benzoic acid
CID 43234508
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate
CID 61460662
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
2-(2-methoxyethoxy)-N-[2-(4-nitrophenyl)ethyl]ethanesulfonamide
CID 110632857
4-(3-methoxypropylsulfamoyl)butanoic acid
CID 28513471

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid (CID 63290444) is 4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid is COCCCS(=O)(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid?
The InChIKey is NUCNNUFFZPZHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-19-9-2-10-20(17,18)14-8-7-11-3-5-12(6-4-11)13(15)16/h3-6,14H,2,7-10H2,1H3,(H,15,16).
What are the key properties of 4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid?
4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid is sourced from PubChem (CID 63290444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).