2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C20H22ClNO6S — CID 2495575

IUPAC2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1
InChIInChI=1S/C20H22ClNO6S/c1-15-2-4-16(5-3-15)27-12-13-28-20(23)18-14-17(6-7-19(18)21)29(24,25)22-8-10-26-11-9-22/h2-7,14H,8-13H2,1H3
InChIKeyQGSXOCACNPLJLX-UHFFFAOYSA-N
MW439.92 g/mol
LogP2.91
Rot. Bonds7

About 2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate

2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2495575) has the molecular formula C20H22ClNO6S and a molecular weight of 439.92 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2495575
Molecular FormulaC20H22ClNO6S
Molecular Weight439.92 g/mol
Exact Mass439.09
IUPAC Name2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1
InChIInChI=1S/C20H22ClNO6S/c1-15-2-4-16(5-3-15)27-12-13-28-20(23)18-14-17(6-7-19(18)21)29(24,25)22-8-10-26-11-9-22/h2-7,14H,8-13H2,1H3
InChIKeyQGSXOCACNPLJLX-UHFFFAOYSA-N
XLogP2.91
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 52.91
H-Bond Donors ≤ 50
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-methoxyphenoxy)ethyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2652262
2-(4-methoxyphenyl)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2662285
2-phenylethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 1081914
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521191
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 1-methylindole-3-carboxylate
CID 26971853
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-methylfuran-2-carboxylate
CID 27198916
2-(4-methylphenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 2652455
4-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]sulfonylmorpholine
CID 34198649
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 4012581
2-(4-fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 7699330

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 2495575) is 2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is QGSXOCACNPLJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6S/c1-15-2-4-16(5-3-15)27-12-13-28-20(23)18-14-17(6-7-19(18)21)29(24,25)22-8-10-26-11-9-22/h2-7,14H,8-13H2,1H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 439.92 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2495575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).