N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine

C22H21FN2O2S — CID 137465241

IUPACN-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine
SMILESC=C(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)NCc1cccc(F)c1
InChIInChI=1S/C22H21FN2O2S/c1-16(24-14-17-4-3-5-20(23)13-17)12-18-6-11-22(25-15-18)19-7-9-21(10-8-19)28(2,26)27/h3-11,13,15,24H,1,12,14H2,2H3
InChIKeyTYGKITILCCBFMU-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.14
Rot. Bonds7

About N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine

N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine (PubChem CID 137465241) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine
PubChem CID137465241
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC NameN-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine
SMILESC=C(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)NCc1cccc(F)c1
InChIInChI=1S/C22H21FN2O2S/c1-16(24-14-17-4-3-5-20(23)13-17)12-18-6-11-22(25-15-18)19-7-9-21(10-8-19)28(2,26)27/h3-11,13,15,24H,1,12,14H2,2H3
InChIKeyTYGKITILCCBFMU-UHFFFAOYSA-N
XLogP4.14
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine (CID 137465241) is N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine is C=C(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine?
The InChIKey is TYGKITILCCBFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c1-16(24-14-17-4-3-5-20(23)13-17)12-18-6-11-22(25-15-18)19-7-9-21(10-8-19)28(2,26)27/h3-11,13,15,24H,1,12,14H2,2H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine?
N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine has a molecular weight of 396.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-[6-(4-methylsulfonylphenyl)-3-pyridinyl]prop-1-en-2-amine is sourced from PubChem (CID 137465241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).