[[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate

C14H22N2O5S — CID 91477105

IUPAC[[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate
SMILESCCCC(=O)ONS(=O)(=O)c1cccc(OCCCCN)c1
InChIInChI=1S/C14H22N2O5S/c1-2-6-14(17)21-16-22(18,19)13-8-5-7-12(11-13)20-10-4-3-9-15/h5,7-8,11,16H,2-4,6,9-10,15H2,1H3
InChIKeyNMDNQYPFCAMQCK-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.34
Rot. Bonds10

About [[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate

[[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate (PubChem CID 91477105) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is [[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate.

Molecular Properties

Compound Name[[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate
PubChem CID91477105
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name[[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate
SMILESCCCC(=O)ONS(=O)(=O)c1cccc(OCCCCN)c1
InChIInChI=1S/C14H22N2O5S/c1-2-6-14(17)21-16-22(18,19)13-8-5-7-12(11-13)20-10-4-3-9-15/h5,7-8,11,16H,2-4,6,9-10,15H2,1H3
InChIKeyNMDNQYPFCAMQCK-UHFFFAOYSA-N
XLogP1.34
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3-methoxyphenyl)sulfonylamino] butanoate
CID 90797879
[(3-bromophenyl)sulfonylamino] hexanoate
CID 174365163
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
3-octadecoxybenzenesulfonamide
CID 142668832
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
N-[3-(2-aminoethylsulfamoyl)phenyl]-3-propoxybenzamide;hydrochloride
CID 119465892
N-(2-aminoethyl)-3-ethoxybenzenesulfonamide;hydrochloride
CID 120998864
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
3-pentoxybenzohydrazide
CID 54793157
6-aminohexyl butanoate
CID 15683407
N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
CID 58218228
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928

Frequently Asked Questions

What is the IUPAC name of [[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate?
The IUPAC name of [[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate (CID 91477105) is [[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate.
What is the SMILES notation for [[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate?
The canonical SMILES for [[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate is CCCC(=O)ONS(=O)(=O)c1cccc(OCCCCN)c1.
What is the InChIKey of [[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate?
The InChIKey is NMDNQYPFCAMQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-2-6-14(17)21-16-22(18,19)13-8-5-7-12(11-13)20-10-4-3-9-15/h5,7-8,11,16H,2-4,6,9-10,15H2,1H3.
What are the key properties of [[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate?
[[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate has a molecular weight of 330.41 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate is sourced from PubChem (CID 91477105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).