[4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate

C20H25NO5S — CID 91064459

IUPAC[4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(C)COc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C20H25NO5S/c1-5-20(22)26-19-11-6-16(12-14(19)2)15(3)13-25-18-9-7-17(8-10-18)21-27(4,23)24/h6-12,15,21H,5,13H2,1-4H3
InChIKeyCIJHNMVHAXYKTN-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.86
Rot. Bonds8

About [4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate

[4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate (PubChem CID 91064459) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is [4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate.

Molecular Properties

Compound Name[4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate
PubChem CID91064459
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name[4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(C)COc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C20H25NO5S/c1-5-20(22)26-19-11-6-16(12-14(19)2)15(3)13-25-18-9-7-17(8-10-18)21-27(4,23)24/h6-12,15,21H,5,13H2,1-4H3
InChIKeyCIJHNMVHAXYKTN-UHFFFAOYSA-N
XLogP3.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate?
The IUPAC name of [4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate (CID 91064459) is [4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate.
What is the SMILES notation for [4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate?
The canonical SMILES for [4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate is CCC(=O)Oc1ccc(C(C)COc2ccc(NS(C)(=O)=O)cc2)cc1C.
What is the InChIKey of [4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate?
The InChIKey is CIJHNMVHAXYKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-5-20(22)26-19-11-6-16(12-14(19)2)15(3)13-25-18-9-7-17(8-10-18)21-27(4,23)24/h6-12,15,21H,5,13H2,1-4H3.
What are the key properties of [4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate?
[4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate has a molecular weight of 391.49 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(methanesulfonamido)phenoxy]propan-2-yl]-2-methylphenyl] propanoate is sourced from PubChem (CID 91064459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).