2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide

C22H28N2O4S — CID 3147843

IUPAC2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(CN(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-5-9-19(10-6-17)15-24(16-22(25)23-14-20-4-3-13-28-20)29(26,27)21-11-7-18(2)8-12-21/h5-12,20H,3-4,13-16H2,1-2H3,(H,23,25)
InChIKeyVCRBRZFBBQOMOB-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.79
Rot. Bonds8

About 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide

2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3147843) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3147843
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(CN(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-5-9-19(10-6-17)15-24(16-22(25)23-14-20-4-3-13-28-20)29(26,27)21-11-7-18(2)8-12-21/h5-12,20H,3-4,13-16H2,1-2H3,(H,23,25)
InChIKeyVCRBRZFBBQOMOB-UHFFFAOYSA-N
XLogP2.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide (CID 3147843) is 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(CN(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is VCRBRZFBBQOMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-5-9-19(10-6-17)15-24(16-22(25)23-14-20-4-3-13-28-20)29(26,27)21-11-7-18(2)8-12-21/h5-12,20H,3-4,13-16H2,1-2H3,(H,23,25).
What are the key properties of 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 416.54 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3147843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).