N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline

C25H27F2NO4S2 — CID 59750860

IUPACN-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline
SMILESCS(=O)(=O)CCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C25H27F2NO4S2/c1-33(29,30)16-6-5-9-25(23-17-20(26)10-15-24(23)27)34(31,32)22-13-11-21(12-14-22)28-18-19-7-3-2-4-8-19/h2-4,7-8,10-15,17,25,28H,5-6,9,16,18H2,1H3
InChIKeyPBTLPSPWFXRYMR-UHFFFAOYSA-N
MW507.62 g/mol
LogP5.31
Rot. Bonds11

About N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline

N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline (PubChem CID 59750860) has the molecular formula C25H27F2NO4S2 and a molecular weight of 507.62 g/mol. Its IUPAC name is N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline.

Molecular Properties

Compound NameN-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline
PubChem CID59750860
Molecular FormulaC25H27F2NO4S2
Molecular Weight507.62 g/mol
Exact Mass507.13
IUPAC NameN-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline
SMILESCS(=O)(=O)CCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C25H27F2NO4S2/c1-33(29,30)16-6-5-9-25(23-17-20(26)10-15-24(23)27)34(31,32)22-13-11-21(12-14-22)28-18-19-7-3-2-4-8-19/h2-4,7-8,10-15,17,25,28H,5-6,9,16,18H2,1H3
InChIKeyPBTLPSPWFXRYMR-UHFFFAOYSA-N
XLogP5.31
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline?
The IUPAC name of N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline (CID 59750860) is N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline.
What is the SMILES notation for N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline?
The canonical SMILES for N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline is CS(=O)(=O)CCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline?
The InChIKey is PBTLPSPWFXRYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO4S2/c1-33(29,30)16-6-5-9-25(23-17-20(26)10-15-24(23)27)34(31,32)22-13-11-21(12-14-22)28-18-19-7-3-2-4-8-19/h2-4,7-8,10-15,17,25,28H,5-6,9,16,18H2,1H3.
What are the key properties of N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline?
N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline has a molecular weight of 507.62 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline is sourced from PubChem (CID 59750860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).