2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate

C20H25NO6S — CID 7829861

IUPAC2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCCOc2cccc(C)c2)cc1
InChIInChI=1S/C20H25NO6S/c1-15-5-4-6-18(13-15)26-11-12-27-20(22)17-7-9-19(10-8-17)28(23,24)21-16(2)14-25-3/h4-10,13,16,21H,11-12,14H2,1-3H3/t16-/m1/s1
InChIKeyJANZARCJXQLPCJ-MRXNPFEDSA-N
MW407.49 g/mol
LogP2.54
Rot. Bonds10

About 2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate

2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate (PubChem CID 7829861) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
PubChem CID7829861
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCCOc2cccc(C)c2)cc1
InChIInChI=1S/C20H25NO6S/c1-15-5-4-6-18(13-15)26-11-12-27-20(22)17-7-9-19(10-8-17)28(23,24)21-16(2)14-25-3/h4-10,13,16,21H,11-12,14H2,1-3H3/t16-/m1/s1
InChIKeyJANZARCJXQLPCJ-MRXNPFEDSA-N
XLogP2.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.54
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-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090
2-(3-methylphenoxy)ethyl 4-(diethylsulfamoyl)benzoate
CID 2557330
cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
CID 41143254
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 18134771
2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 7571434
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386133
4-(2-hydroxyethoxy)-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 107110952
2-(3-methylphenoxy)ethyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672225
2-(3-ethylphenoxy)-N-[4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]phenyl]acetamide
CID 51549053
2-(3-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565576
4-(methoxysulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide
CID 55706676

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate (CID 7829861) is 2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate is COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCCOc2cccc(C)c2)cc1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate?
The InChIKey is JANZARCJXQLPCJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-15-5-4-6-18(13-15)26-11-12-27-20(22)17-7-9-19(10-8-17)28(23,24)21-16(2)14-25-3/h4-10,13,16,21H,11-12,14H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate?
2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate has a molecular weight of 407.49 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 7829861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).