[2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate

C15H23F2NO5S2 — CID 54463769

IUPAC[2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate
SMILESCc1ccc(S(=O)(=O)CCCNCCC(F)(F)COS(C)(=O)=O)cc1
InChIInChI=1S/C15H23F2NO5S2/c1-13-4-6-14(7-5-13)25(21,22)11-3-9-18-10-8-15(16,17)12-23-24(2,19)20/h4-7,18H,3,8-12H2,1-2H3
InChIKeyXDKWQDICIQVANU-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.75
Rot. Bonds11

About [2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate

[2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate (PubChem CID 54463769) has the molecular formula C15H23F2NO5S2 and a molecular weight of 399.48 g/mol. Its IUPAC name is [2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate
PubChem CID54463769
Molecular FormulaC15H23F2NO5S2
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name[2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate
SMILESCc1ccc(S(=O)(=O)CCCNCCC(F)(F)COS(C)(=O)=O)cc1
InChIInChI=1S/C15H23F2NO5S2/c1-13-4-6-14(7-5-13)25(21,22)11-3-9-18-10-8-15(16,17)12-23-24(2,19)20/h4-7,18H,3,8-12H2,1-2H3
InChIKeyXDKWQDICIQVANU-UHFFFAOYSA-N
XLogP1.75
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate?
The IUPAC name of [2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate (CID 54463769) is [2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate.
What is the SMILES notation for [2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate?
The canonical SMILES for [2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate is Cc1ccc(S(=O)(=O)CCCNCCC(F)(F)COS(C)(=O)=O)cc1.
What is the InChIKey of [2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate?
The InChIKey is XDKWQDICIQVANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO5S2/c1-13-4-6-14(7-5-13)25(21,22)11-3-9-18-10-8-15(16,17)12-23-24(2,19)20/h4-7,18H,3,8-12H2,1-2H3.
What are the key properties of [2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate?
[2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate has a molecular weight of 399.48 g/mol, XLogP of 1.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate is sourced from PubChem (CID 54463769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).