2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine

C21H27NO3S — CID 110643844

IUPAC2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine
SMILESCc1ccc(CS(=O)(=O)N2CC(Cc3ccccc3)OCC2(C)C)cc1
InChIInChI=1S/C21H27NO3S/c1-17-9-11-19(12-10-17)15-26(23,24)22-14-20(25-16-21(22,2)3)13-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3
InChIKeySRMBDYWZCIGBAT-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.55
Rot. Bonds5

About 2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine

2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine (PubChem CID 110643844) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine.

Molecular Properties

Compound Name2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine
PubChem CID110643844
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine
SMILESCc1ccc(CS(=O)(=O)N2CC(Cc3ccccc3)OCC2(C)C)cc1
InChIInChI=1S/C21H27NO3S/c1-17-9-11-19(12-10-17)15-26(23,24)22-14-20(25-16-21(22,2)3)13-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3
InChIKeySRMBDYWZCIGBAT-UHFFFAOYSA-N
XLogP3.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine?
The IUPAC name of 2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine (CID 110643844) is 2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine.
What is the SMILES notation for 2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine?
The canonical SMILES for 2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine is Cc1ccc(CS(=O)(=O)N2CC(Cc3ccccc3)OCC2(C)C)cc1.
What is the InChIKey of 2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine?
The InChIKey is SRMBDYWZCIGBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-17-9-11-19(12-10-17)15-26(23,24)22-14-20(25-16-21(22,2)3)13-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3.
What are the key properties of 2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine?
2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine has a molecular weight of 373.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine is sourced from PubChem (CID 110643844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).