N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine

C18H15N3O2S — CID 800721

IUPACN-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine
SMILESO=[N+]([O-])c1ccccc1SN(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C18H15N3O2S/c22-21(23)16-10-4-5-11-17(16)24-20(18-12-6-7-13-19-18)14-15-8-2-1-3-9-15/h1-13H,14H2
InChIKeyNMXBZXWCFUWXIY-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.70
Rot. Bonds6

About N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine

N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine (PubChem CID 800721) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine
PubChem CID800721
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC NameN-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine
SMILESO=[N+]([O-])c1ccccc1SN(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C18H15N3O2S/c22-21(23)16-10-4-5-11-17(16)24-20(18-12-6-7-13-19-18)14-15-8-2-1-3-9-15/h1-13H,14H2
InChIKeyNMXBZXWCFUWXIY-UHFFFAOYSA-N
XLogP4.70
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine?
The IUPAC name of N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine (CID 800721) is N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine.
What is the SMILES notation for N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine?
The canonical SMILES for N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine is O=[N+]([O-])c1ccccc1SN(Cc1ccccc1)c1ccccn1.
What is the InChIKey of N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine?
The InChIKey is NMXBZXWCFUWXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c22-21(23)16-10-4-5-11-17(16)24-20(18-12-6-7-13-19-18)14-15-8-2-1-3-9-15/h1-13H,14H2.
What are the key properties of N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine?
N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine has a molecular weight of 337.40 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-nitrophenyl)sulfanylpyridin-2-amine is sourced from PubChem (CID 800721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).