2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid

C17H19NO5S — CID 154080670

IUPAC2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid
SMILESO=C(O)COCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19NO5S/c19-17(20)14-23-12-11-18(13-15-7-3-1-4-8-15)24(21,22)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20)
InChIKeyFSDMGZVLEYUSHL-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.98
Rot. Bonds9

About 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid

2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid (PubChem CID 154080670) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid
PubChem CID154080670
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid
SMILESO=C(O)COCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19NO5S/c19-17(20)14-23-12-11-18(13-15-7-3-1-4-8-15)24(21,22)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20)
InChIKeyFSDMGZVLEYUSHL-UHFFFAOYSA-N
XLogP1.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
2-[4-[benzyl(propyl)sulfamoyl]phenoxy]acetic acid
CID 113222280
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
N-benzyl-N-(2-chloroethyl)benzenesulfonamide
CID 14170856
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
2-[benzenesulfonyl(benzyl)amino]acetyl chloride
CID 50894500
2-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]acetic acid
CID 113224421
(2-amino-2-oxoethyl) 2-[benzenesulfonyl(benzyl)amino]acetate
CID 7681594
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate
CID 101135511

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid (CID 154080670) is 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid is O=C(O)COCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid?
The InChIKey is FSDMGZVLEYUSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c19-17(20)14-23-12-11-18(13-15-7-3-1-4-8-15)24(21,22)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20).
What are the key properties of 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid?
2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid has a molecular weight of 349.41 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid is sourced from PubChem (CID 154080670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).