[(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate

C20H25NO6S2 — CID 53241059

IUPAC[(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)ONS(=O)(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C20H25NO6S2/c1-14(2)13-16-9-11-17(12-10-16)15(3)20(22)27-21-29(25,26)19-8-6-5-7-18(19)28(4,23)24/h5-12,14-15,21H,13H2,1-4H3
InChIKeyNKFHYTHTIOQHAT-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.83
Rot. Bonds8

About [(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate

[(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 53241059) has the molecular formula C20H25NO6S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID53241059
Molecular FormulaC20H25NO6S2
Molecular Weight439.56 g/mol
Exact Mass439.11
IUPAC Name[(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)ONS(=O)(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C20H25NO6S2/c1-14(2)13-16-9-11-17(12-10-16)15(3)20(22)27-21-29(25,26)19-8-6-5-7-18(19)28(4,23)24/h5-12,14-15,21H,13H2,1-4H3
InChIKeyNKFHYTHTIOQHAT-UHFFFAOYSA-N
XLogP2.83
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]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

[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725530
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
N-(2-methylpropyl)-2-methylsulfonylbenzenesulfonamide
CID 86922498
phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 141462539
(2-hydrazinyl-2-oxoethyl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 70810306
2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 2736674
(5S)-5-[4-(2-methylpropyl)phenyl]hexane-2,4-dione
CID 69060435
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid
CID 122509645
2-methylsulfonyl-N-phenylmethoxybenzenesulfonamide
CID 129056966

Frequently Asked Questions

What is the IUPAC name of [(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 53241059) is [(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)ONS(=O)(=O)c2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of [(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is NKFHYTHTIOQHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S2/c1-14(2)13-16-9-11-17(12-10-16)15(3)20(22)27-21-29(25,26)19-8-6-5-7-18(19)28(4,23)24/h5-12,14-15,21H,13H2,1-4H3.
What are the key properties of [(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate?
[(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 439.56 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylsulfonylphenyl)sulfonylamino] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 53241059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).