2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine

C17H15ClF3N3O4S — CID 167795540

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine
SMILESO=[N+]([O-])c1cc(CNCCSc2ncc(C(F)(F)F)cc2Cl)c2c(c1)COCO2
InChIInChI=1S/C17H15ClF3N3O4S/c18-14-5-12(17(19,20)21)7-23-16(14)29-2-1-22-6-10-3-13(24(25)26)4-11-8-27-9-28-15(10)11/h3-5,7,22H,1-2,6,8-9H2
InChIKeyITWSJDSMTRIDBL-UHFFFAOYSA-N
MW449.84 g/mol
LogP4.41
Rot. Bonds7

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine (PubChem CID 167795540) has the molecular formula C17H15ClF3N3O4S and a molecular weight of 449.84 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine
PubChem CID167795540
Molecular FormulaC17H15ClF3N3O4S
Molecular Weight449.84 g/mol
Exact Mass449.04
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine
SMILESO=[N+]([O-])c1cc(CNCCSc2ncc(C(F)(F)F)cc2Cl)c2c(c1)COCO2
InChIInChI=1S/C17H15ClF3N3O4S/c18-14-5-12(17(19,20)21)7-23-16(14)29-2-1-22-6-10-3-13(24(25)26)4-11-8-27-9-28-15(10)11/h3-5,7,22H,1-2,6,8-9H2
InChIKeyITWSJDSMTRIDBL-UHFFFAOYSA-N
XLogP4.41
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.84
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine (CID 167795540) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine is O=[N+]([O-])c1cc(CNCCSc2ncc(C(F)(F)F)cc2Cl)c2c(c1)COCO2.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine?
The InChIKey is ITWSJDSMTRIDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O4S/c18-14-5-12(17(19,20)21)7-23-16(14)29-2-1-22-6-10-3-13(24(25)26)4-11-8-27-9-28-15(10)11/h3-5,7,22H,1-2,6,8-9H2.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine has a molecular weight of 449.84 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]ethanamine is sourced from PubChem (CID 167795540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).