3-benzylsulfonyl-N-(2-phenylethyl)propanamide

C18H21NO3S — CID 2228178

IUPAC3-benzylsulfonyl-N-(2-phenylethyl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C18H21NO3S/c20-18(19-13-11-16-7-3-1-4-8-16)12-14-23(21,22)15-17-9-5-2-6-10-17/h1-10H,11-15H2,(H,19,20)
InChIKeyODZHOBGKJAOFOJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.35
Rot. Bonds8

About 3-benzylsulfonyl-N-(2-phenylethyl)propanamide

3-benzylsulfonyl-N-(2-phenylethyl)propanamide (PubChem CID 2228178) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-(2-phenylethyl)propanamide
PubChem CID2228178
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name3-benzylsulfonyl-N-(2-phenylethyl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C18H21NO3S/c20-18(19-13-11-16-7-3-1-4-8-16)12-14-23(21,22)15-17-9-5-2-6-10-17/h1-10H,11-15H2,(H,19,20)
InChIKeyODZHOBGKJAOFOJ-UHFFFAOYSA-N
XLogP2.35
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-benzylsulfonyl-N-(2-phenylethyl)propanamide (CID 2228178) is 3-benzylsulfonyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-benzylsulfonyl-N-(2-phenylethyl)propanamide is O=C(CCS(=O)(=O)Cc1ccccc1)NCCc1ccccc1.
What is the InChIKey of 3-benzylsulfonyl-N-(2-phenylethyl)propanamide?
The InChIKey is ODZHOBGKJAOFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-18(19-13-11-16-7-3-1-4-8-16)12-14-23(21,22)15-17-9-5-2-6-10-17/h1-10H,11-15H2,(H,19,20).
What are the key properties of 3-benzylsulfonyl-N-(2-phenylethyl)propanamide?
3-benzylsulfonyl-N-(2-phenylethyl)propanamide has a molecular weight of 331.44 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 2228178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).