(1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine

C23H23F2NO2S — CID 58378919

IUPAC(1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine
SMILESCC[C@@H](N)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)c(C)c2)c1
InChIInChI=1S/C23H23F2NO2S/c1-3-23(26)17-6-4-5-16(12-17)14-29(27,28)19-8-10-20(15(2)11-19)21-9-7-18(24)13-22(21)25/h4-13,23H,3,14,26H2,1-2H3/t23-/m1/s1
InChIKeyNSHBKNOQNAXCGZ-HSZRJFAPSA-N
MW415.51 g/mol
LogP5.32
Rot. Bonds6

About (1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine

(1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine (PubChem CID 58378919) has the molecular formula C23H23F2NO2S and a molecular weight of 415.51 g/mol. Its IUPAC name is (1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine
PubChem CID58378919
Molecular FormulaC23H23F2NO2S
Molecular Weight415.51 g/mol
Exact Mass415.14
IUPAC Name(1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine
SMILESCC[C@@H](N)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)c(C)c2)c1
InChIInChI=1S/C23H23F2NO2S/c1-3-23(26)17-6-4-5-16(12-17)14-29(27,28)19-8-10-20(15(2)11-19)21-9-7-18(24)13-22(21)25/h4-13,23H,3,14,26H2,1-2H3/t23-/m1/s1
InChIKeyNSHBKNOQNAXCGZ-HSZRJFAPSA-N
XLogP5.32
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine?
The IUPAC name of (1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine (CID 58378919) is (1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine.
What is the SMILES notation for (1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine?
The canonical SMILES for (1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine is CC[C@@H](N)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)c(C)c2)c1.
What is the InChIKey of (1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine?
The InChIKey is NSHBKNOQNAXCGZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23F2NO2S/c1-3-23(26)17-6-4-5-16(12-17)14-29(27,28)19-8-10-20(15(2)11-19)21-9-7-18(24)13-22(21)25/h4-13,23H,3,14,26H2,1-2H3/t23-/m1/s1.
What are the key properties of (1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine?
(1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine has a molecular weight of 415.51 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine is sourced from PubChem (CID 58378919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).