1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine

C21H23F3N2O4S — CID 90949589

IUPAC1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESCCOc1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-2-29-19-6-8-20(9-7-19)31(27,28)26-12-10-18(11-13-26)25-30-15-16-4-3-5-17(14-16)21(22,23)24/h3-10,14,25H,2,11-13,15H2,1H3
InChIKeyKIOUELFQKCWWGK-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.10
Rot. Bonds8

About 1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine

1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 90949589) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
PubChem CID90949589
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESCCOc1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-2-29-19-6-8-20(9-7-19)31(27,28)26-12-10-18(11-13-26)25-30-15-16-4-3-5-17(14-16)21(22,23)24/h3-10,14,25H,2,11-13,15H2,1H3
InChIKeyKIOUELFQKCWWGK-UHFFFAOYSA-N
XLogP4.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine (CID 90949589) is 1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is CCOc1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is KIOUELFQKCWWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-2-29-19-6-8-20(9-7-19)31(27,28)26-12-10-18(11-13-26)25-30-15-16-4-3-5-17(14-16)21(22,23)24/h3-10,14,25H,2,11-13,15H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine?
1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 456.49 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 90949589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).