methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate

C22H27F2NO4S — CID 58713315

IUPACmethyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate
SMILESCCCN(CCCc1ccc(CCC(=O)OC)cc1)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H27F2NO4S/c1-3-14-25(30(27,28)21-12-11-19(23)16-20(21)24)15-4-5-17-6-8-18(9-7-17)10-13-22(26)29-2/h6-9,11-12,16H,3-5,10,13-15H2,1-2H3
InChIKeyOAVFPIKBEUBKSA-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.10
Rot. Bonds11

About methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate

methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate (PubChem CID 58713315) has the molecular formula C22H27F2NO4S and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate
PubChem CID58713315
Molecular FormulaC22H27F2NO4S
Molecular Weight439.52 g/mol
Exact Mass439.16
IUPAC Namemethyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate
SMILESCCCN(CCCc1ccc(CCC(=O)OC)cc1)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H27F2NO4S/c1-3-14-25(30(27,28)21-12-11-19(23)16-20(21)24)15-4-5-17-6-8-18(9-7-17)10-13-22(26)29-2/h6-9,11-12,16H,3-5,10,13-15H2,1-2H3
InChIKeyOAVFPIKBEUBKSA-UHFFFAOYSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate (CID 58713315) is methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate is CCCN(CCCc1ccc(CCC(=O)OC)cc1)S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate?
The InChIKey is OAVFPIKBEUBKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO4S/c1-3-14-25(30(27,28)21-12-11-19(23)16-20(21)24)15-4-5-17-6-8-18(9-7-17)10-13-22(26)29-2/h6-9,11-12,16H,3-5,10,13-15H2,1-2H3.
What are the key properties of methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate?
methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate has a molecular weight of 439.52 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[(2,4-difluorophenyl)sulfonyl-propylamino]propyl]phenyl]propanoate is sourced from PubChem (CID 58713315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).