2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide

C22H29NO3S — CID 15647887

IUPAC2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide
SMILESCCN(CC)C(=O)C(Cc1ccccc1)C(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO3S/c1-5-23(6-2)22(24)21(16-19-10-8-7-9-11-19)18(4)27(25,26)20-14-12-17(3)13-15-20/h7-15,18,21H,5-6,16H2,1-4H3
InChIKeyPJJLHRBXFREWBA-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.88
Rot. Bonds8

About 2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide

2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide (PubChem CID 15647887) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide.

Molecular Properties

Compound Name2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide
PubChem CID15647887
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide
SMILESCCN(CC)C(=O)C(Cc1ccccc1)C(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO3S/c1-5-23(6-2)22(24)21(16-19-10-8-7-9-11-19)18(4)27(25,26)20-14-12-17(3)13-15-20/h7-15,18,21H,5-6,16H2,1-4H3
InChIKeyPJJLHRBXFREWBA-UHFFFAOYSA-N
XLogP3.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide?
The IUPAC name of 2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide (CID 15647887) is 2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide.
What is the SMILES notation for 2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide?
The canonical SMILES for 2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide is CCN(CC)C(=O)C(Cc1ccccc1)C(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide?
The InChIKey is PJJLHRBXFREWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-5-23(6-2)22(24)21(16-19-10-8-7-9-11-19)18(4)27(25,26)20-14-12-17(3)13-15-20/h7-15,18,21H,5-6,16H2,1-4H3.
What are the key properties of 2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide?
2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide has a molecular weight of 387.55 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N,N-diethyl-3-(4-methylphenyl)sulfonylbutanamide is sourced from PubChem (CID 15647887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).