2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate

C17H18ClNO5S — CID 16533239

IUPAC2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCCOc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H18ClNO5S/c1-13-5-7-16(8-6-13)25(21,22)19-12-17(20)24-10-9-23-15-4-2-3-14(18)11-15/h2-8,11,19H,9-10,12H2,1H3
InChIKeyIGPIIURPNVGZKA-UHFFFAOYSA-N
MW383.85 g/mol
LogP2.55
Rot. Bonds8

About 2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate

2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 16533239) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID16533239
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCCOc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H18ClNO5S/c1-13-5-7-16(8-6-13)25(21,22)19-12-17(20)24-10-9-23-15-4-2-3-14(18)11-15/h2-8,11,19H,9-10,12H2,1H3
InChIKeyIGPIIURPNVGZKA-UHFFFAOYSA-N
XLogP2.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate (CID 16533239) is 2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCCOc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is IGPIIURPNVGZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-13-5-7-16(8-6-13)25(21,22)19-12-17(20)24-10-9-23-15-4-2-3-14(18)11-15/h2-8,11,19H,9-10,12H2,1H3.
What are the key properties of 2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate?
2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 383.85 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 16533239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).