methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate

C14H21NO6S — CID 71858268

IUPACmethyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate
SMILESCCC(NS(=O)(=O)c1ccc(OCCOC)cc1)C(=O)OC
InChIInChI=1S/C14H21NO6S/c1-4-13(14(16)20-3)15-22(17,18)12-7-5-11(6-8-12)21-10-9-19-2/h5-8,13,15H,4,9-10H2,1-3H3
InChIKeyHBPJQEGJHBZDGR-UHFFFAOYSA-N
MW331.39 g/mol
LogP0.94
Rot. Bonds9

About methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate

methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate (PubChem CID 71858268) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate
PubChem CID71858268
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Namemethyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate
SMILESCCC(NS(=O)(=O)c1ccc(OCCOC)cc1)C(=O)OC
InChIInChI=1S/C14H21NO6S/c1-4-13(14(16)20-3)15-22(17,18)12-7-5-11(6-8-12)21-10-9-19-2/h5-8,13,15H,4,9-10H2,1-3H3
InChIKeyHBPJQEGJHBZDGR-UHFFFAOYSA-N
XLogP0.94
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxyphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62478985
3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid
CID 54072667
methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
N-(1-aminohexan-2-yl)-4-(2-methoxyethoxy)benzenesulfonamide;hydrochloride
CID 119993050
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
N-benzhydryl-4-(2-methoxyethoxy)benzenesulfonamide
CID 35295897
N-(3-hydroxypentyl)-4-(2-methoxyethoxy)benzenesulfonamide
CID 115747265
4-(2-methoxyethoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 17353518
(2R)-2-[[4-(2-ethoxyethoxy)phenyl]sulfonylamino]propanamide
CID 94799409
N-tert-butyl-4-(2-methoxyethoxy)benzenesulfonamide
CID 35291114
N-(2-amino-2-methylpropyl)-4-(2-methoxyethoxy)benzenesulfonamide
CID 115303427

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate?
The IUPAC name of methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate (CID 71858268) is methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate?
The canonical SMILES for methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate is CCC(NS(=O)(=O)c1ccc(OCCOC)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate?
The InChIKey is HBPJQEGJHBZDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-4-13(14(16)20-3)15-22(17,18)12-7-5-11(6-8-12)21-10-9-19-2/h5-8,13,15H,4,9-10H2,1-3H3.
What are the key properties of methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate?
methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate has a molecular weight of 331.39 g/mol, XLogP of 0.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-methoxyethoxy)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 71858268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).