1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine

C20H26FNO3S — CID 138495286

IUPAC1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine
SMILESCCS(=O)(=O)CC(COCc1ccccc1)(NC)c1ccc(C)cc1F
InChIInChI=1S/C20H26FNO3S/c1-4-26(23,24)15-20(22-3,18-11-10-16(2)12-19(18)21)14-25-13-17-8-6-5-7-9-17/h5-12,22H,4,13-15H2,1-3H3
InChIKeyUUDFTOMLWSYBTQ-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.20
Rot. Bonds9

About 1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine

1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine (PubChem CID 138495286) has the molecular formula C20H26FNO3S and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine.

Molecular Properties

Compound Name1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine
PubChem CID138495286
Molecular FormulaC20H26FNO3S
Molecular Weight379.50 g/mol
Exact Mass379.16
IUPAC Name1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine
SMILESCCS(=O)(=O)CC(COCc1ccccc1)(NC)c1ccc(C)cc1F
InChIInChI=1S/C20H26FNO3S/c1-4-26(23,24)15-20(22-3,18-11-10-16(2)12-19(18)21)14-25-13-17-8-6-5-7-9-17/h5-12,22H,4,13-15H2,1-3H3
InChIKeyUUDFTOMLWSYBTQ-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine?
The IUPAC name of 1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine (CID 138495286) is 1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine.
What is the SMILES notation for 1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine?
The canonical SMILES for 1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine is CCS(=O)(=O)CC(COCc1ccccc1)(NC)c1ccc(C)cc1F.
What is the InChIKey of 1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine?
The InChIKey is UUDFTOMLWSYBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO3S/c1-4-26(23,24)15-20(22-3,18-11-10-16(2)12-19(18)21)14-25-13-17-8-6-5-7-9-17/h5-12,22H,4,13-15H2,1-3H3.
What are the key properties of 1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine?
1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine has a molecular weight of 379.50 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-2-(2-fluoro-4-methylphenyl)-N-methyl-3-phenylmethoxypropan-2-amine is sourced from PubChem (CID 138495286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).