(1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine

C15H20FN3O2S — CID 97230408

IUPAC(1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESC[C@H](NCCc1cnn(C)c1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C15H20FN3O2S/c1-11(17-7-6-12-9-18-19(2)10-12)13-4-5-15(14(16)8-13)22(3,20)21/h4-5,8-11,17H,6-7H2,1-3H3/t11-/m0/s1
InChIKeyXQVGQBMINDGKEQ-NSHDSACASA-N
MW325.41 g/mol
LogP1.86
Rot. Bonds6

About (1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine

(1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (PubChem CID 97230408) has the molecular formula C15H20FN3O2S and a molecular weight of 325.41 g/mol. Its IUPAC name is (1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
PubChem CID97230408
Molecular FormulaC15H20FN3O2S
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC Name(1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESC[C@H](NCCc1cnn(C)c1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C15H20FN3O2S/c1-11(17-7-6-12-9-18-19(2)10-12)13-4-5-15(14(16)8-13)22(3,20)21/h4-5,8-11,17H,6-7H2,1-3H3/t11-/m0/s1
InChIKeyXQVGQBMINDGKEQ-NSHDSACASA-N
XLogP1.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (CID 97230408) is (1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is C[C@H](NCCc1cnn(C)c1)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of (1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The InChIKey is XQVGQBMINDGKEQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H20FN3O2S/c1-11(17-7-6-12-9-18-19(2)10-12)13-4-5-15(14(16)8-13)22(3,20)21/h4-5,8-11,17H,6-7H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
(1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine has a molecular weight of 325.41 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 97230408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).