[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-[2-[4-(methanesulfonamido)phenyl]ethoxy]phenyl]propanoate
CID 141018086
[3-(methanesulfonamido)phenyl] propanoate
CID 154228160
N-(3-methyl-4-propan-2-yloxyphenyl)methanesulfonamide
CID 20737165
[4-(2-methylbutoxy)phenyl] propanoate
CID 174669628
(4-chloro-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 720827
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 125057264
3-[4-(methanesulfonamido)phenoxy]propanamide
CID 61062457
(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168
2-(2,4-dimethylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]propanamide
CID 17108697
N-[4-[2-(diethylamino)-3-(2-methylpropoxy)propoxy]phenyl]methanesulfonamide;phosphoric acid
CID 19863476
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 15072509
3-(4-ethoxy-3-methylphenyl)butanoic acid
CID 82286931

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).