3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine

C18H18Cl3N3O2S — CID 96996132

IUPAC3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine
SMILESC/C(=N\Nc1nc(Cl)c(Cl)cc1Cl)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C18H18Cl3N3O2S/c1-11(23-24-18-16(20)10-15(19)17(21)22-18)12-6-8-14(9-7-12)27(25,26)13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,22,24)/b23-11+
InChIKeyGSLHEJVTWUKCFO-FOKLQQMPSA-N
MW446.79 g/mol
LogP5.59
Rot. Bonds5

About 3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine

3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine (PubChem CID 96996132) has the molecular formula C18H18Cl3N3O2S and a molecular weight of 446.79 g/mol. Its IUPAC name is 3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine
PubChem CID96996132
Molecular FormulaC18H18Cl3N3O2S
Molecular Weight446.79 g/mol
Exact Mass445.02
IUPAC Name3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine
SMILESC/C(=N\Nc1nc(Cl)c(Cl)cc1Cl)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C18H18Cl3N3O2S/c1-11(23-24-18-16(20)10-15(19)17(21)22-18)12-6-8-14(9-7-12)27(25,26)13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,22,24)/b23-11+
InChIKeyGSLHEJVTWUKCFO-FOKLQQMPSA-N
XLogP5.59
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine (CID 96996132) is 3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine is C/C(=N\Nc1nc(Cl)c(Cl)cc1Cl)c1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of 3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine?
The InChIKey is GSLHEJVTWUKCFO-FOKLQQMPSA-N. The full InChI is InChI=1S/C18H18Cl3N3O2S/c1-11(23-24-18-16(20)10-15(19)17(21)22-18)12-6-8-14(9-7-12)27(25,26)13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,22,24)/b23-11+.
What are the key properties of 3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine?
3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine has a molecular weight of 446.79 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine is sourced from PubChem (CID 96996132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).