2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide

C19H22N2O5S — CID 68508410

IUPAC2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide
SMILESCCC(CC)(C(N)=O)C(=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-3-19(4-2,17(20)22)18(23)21-27(24,25)16-12-10-15(11-13-16)26-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H2,20,22)(H,21,23)
InChIKeySGAQALRPTQVEIM-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.58
Rot. Bonds8

About 2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide

2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide (PubChem CID 68508410) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide.

Molecular Properties

Compound Name2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide
PubChem CID68508410
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide
SMILESCCC(CC)(C(N)=O)C(=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-3-19(4-2,17(20)22)18(23)21-27(24,25)16-12-10-15(11-13-16)26-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H2,20,22)(H,21,23)
InChIKeySGAQALRPTQVEIM-UHFFFAOYSA-N
XLogP2.58
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide?
The IUPAC name of 2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide (CID 68508410) is 2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide.
What is the SMILES notation for 2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide?
The canonical SMILES for 2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide is CCC(CC)(C(N)=O)C(=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide?
The InChIKey is SGAQALRPTQVEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-19(4-2,17(20)22)18(23)21-27(24,25)16-12-10-15(11-13-16)26-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H2,20,22)(H,21,23).
What are the key properties of 2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide?
2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide has a molecular weight of 390.46 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-N'-(4-phenoxyphenyl)sulfonylpropanediamide is sourced from PubChem (CID 68508410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).