N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide

C15H21F2NO3S2 — CID 73352409

IUPACN-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide
SMILESCCS(=O)C(=O)N(CCCCS(C)=O)Cc1ccc(F)cc1F
InChIInChI=1S/C15H21F2NO3S2/c1-3-23(21)15(19)18(8-4-5-9-22(2)20)11-12-6-7-13(16)10-14(12)17/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyBYGKUAPBOBUHDD-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.81
Rot. Bonds8

About N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide

N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide (PubChem CID 73352409) has the molecular formula C15H21F2NO3S2 and a molecular weight of 365.47 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide
PubChem CID73352409
Molecular FormulaC15H21F2NO3S2
Molecular Weight365.47 g/mol
Exact Mass365.09
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide
SMILESCCS(=O)C(=O)N(CCCCS(C)=O)Cc1ccc(F)cc1F
InChIInChI=1S/C15H21F2NO3S2/c1-3-23(21)15(19)18(8-4-5-9-22(2)20)11-12-6-7-13(16)10-14(12)17/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyBYGKUAPBOBUHDD-UHFFFAOYSA-N
XLogP2.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.81
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide (CID 73352409) is N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide is CCS(=O)C(=O)N(CCCCS(C)=O)Cc1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide?
The InChIKey is BYGKUAPBOBUHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3S2/c1-3-23(21)15(19)18(8-4-5-9-22(2)20)11-12-6-7-13(16)10-14(12)17/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide?
N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide has a molecular weight of 365.47 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1-ethylsulfinyl-N-(4-methylsulfinylbutyl)formamide is sourced from PubChem (CID 73352409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).