N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide

C15H23NO3S2 — CID 73346316

IUPACN-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide
SMILESCCS(=O)C(=O)N(CCCCS(C)=O)Cc1ccccc1
InChIInChI=1S/C15H23NO3S2/c1-3-21(19)15(17)16(11-7-8-12-20(2)18)13-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3
InChIKeyPWXNNGMVNDGQCX-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.54
Rot. Bonds8

About N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide

N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide (PubChem CID 73346316) has the molecular formula C15H23NO3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide.

Molecular Properties

Compound NameN-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide
PubChem CID73346316
Molecular FormulaC15H23NO3S2
Molecular Weight329.49 g/mol
Exact Mass329.11
IUPAC NameN-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide
SMILESCCS(=O)C(=O)N(CCCCS(C)=O)Cc1ccccc1
InChIInChI=1S/C15H23NO3S2/c1-3-21(19)15(17)16(11-7-8-12-20(2)18)13-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3
InChIKeyPWXNNGMVNDGQCX-UHFFFAOYSA-N
XLogP2.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide 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 N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide?
The IUPAC name of N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide (CID 73346316) is N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide.
What is the SMILES notation for N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide?
The canonical SMILES for N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide is CCS(=O)C(=O)N(CCCCS(C)=O)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide?
The InChIKey is PWXNNGMVNDGQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S2/c1-3-21(19)15(17)16(11-7-8-12-20(2)18)13-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-13H2,1-2H3.
What are the key properties of N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide?
N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide has a molecular weight of 329.49 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide is sourced from PubChem (CID 73346316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).