2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

C18H20ClNO5S — CID 8844031

IUPAC2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNO5S/c1-13-3-9-17(10-4-13)26(22,23)20-14(2)18(21)25-12-11-24-16-7-5-15(19)6-8-16/h3-10,14,20H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyVZUMMKXZJCUMLZ-AWEZNQCLSA-N
MW397.88 g/mol
LogP2.94
Rot. Bonds8

About 2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 8844031) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID8844031
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Name2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNO5S/c1-13-3-9-17(10-4-13)26(22,23)20-14(2)18(21)25-12-11-24-16-7-5-15(19)6-8-16/h3-10,14,20H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyVZUMMKXZJCUMLZ-AWEZNQCLSA-N
XLogP2.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.94
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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Related Compounds

2-(3-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565576
2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55323838
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
2-(2-fluorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24661817
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565638
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
(2R)-2-[[4-(2-ethoxyethoxy)phenyl]sulfonylamino]propanamide
CID 94799409
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841855
naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 70347899
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2947130

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 8844031) is 2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is VZUMMKXZJCUMLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-13-3-9-17(10-4-13)26(22,23)20-14(2)18(21)25-12-11-24-16-7-5-15(19)6-8-16/h3-10,14,20H,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 397.88 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8844031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).