(2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine

C20H16F3NO3S — CID 130385241

IUPAC(2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
SMILESCS(=O)(=O)c1ccc2c3c(ccc2c1)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
InChIInChI=1S/C20H16F3NO3S/c1-28(25,26)11-3-4-12-10(6-11)2-5-19-13(12)8-18(24)20(27-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20H,8,24H2,1H3/t18-,20+/m0/s1
InChIKeyAKMNKWZCGAOVKC-AZUAARDMSA-N
MW407.41 g/mol
LogP3.66
Rot. Bonds2

About (2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine

(2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine (PubChem CID 130385241) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is (2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine.

Molecular Properties

Compound Name(2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
PubChem CID130385241
Molecular FormulaC20H16F3NO3S
Molecular Weight407.41 g/mol
Exact Mass407.08
IUPAC Name(2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
SMILESCS(=O)(=O)c1ccc2c3c(ccc2c1)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
InChIInChI=1S/C20H16F3NO3S/c1-28(25,26)11-3-4-12-10(6-11)2-5-19-13(12)8-18(24)20(27-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20H,8,24H2,1H3/t18-,20+/m0/s1
InChIKeyAKMNKWZCGAOVKC-AZUAARDMSA-N
XLogP3.66
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The IUPAC name of (2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine (CID 130385241) is (2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine.
What is the SMILES notation for (2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The canonical SMILES for (2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine is CS(=O)(=O)c1ccc2c3c(ccc2c1)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3.
What is the InChIKey of (2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The InChIKey is AKMNKWZCGAOVKC-AZUAARDMSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c1-28(25,26)11-3-4-12-10(6-11)2-5-19-13(12)8-18(24)20(27-19)14-7-16(22)17(23)9-15(14)21/h2-7,9,18,20H,8,24H2,1H3/t18-,20+/m0/s1.
What are the key properties of (2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
(2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine has a molecular weight of 407.41 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-8-methylsulfonyl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine is sourced from PubChem (CID 130385241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).