5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine

C14H14ClN3O2S — CID 62886006

IUPAC5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine
SMILESCCNc1ccc(Cl)c(CSc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H14ClN3O2S/c1-2-16-14-8-7-12(15)13(17-14)9-21-11-5-3-10(4-6-11)18(19)20/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyKPPYOCWWSJDAJJ-UHFFFAOYSA-N
MW323.81 g/mol
LogP4.37
Rot. Bonds6

About 5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine

5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine (PubChem CID 62886006) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine
PubChem CID62886006
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine
SMILESCCNc1ccc(Cl)c(CSc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H14ClN3O2S/c1-2-16-14-8-7-12(15)13(17-14)9-21-11-5-3-10(4-6-11)18(19)20/h3-8H,2,9H2,1H3,(H,16,17)
InChIKeyKPPYOCWWSJDAJJ-UHFFFAOYSA-N
XLogP4.37
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 54.37
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
The IUPAC name of 5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine (CID 62886006) is 5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine is CCNc1ccc(Cl)c(CSc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
The InChIKey is KPPYOCWWSJDAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-2-16-14-8-7-12(15)13(17-14)9-21-11-5-3-10(4-6-11)18(19)20/h3-8H,2,9H2,1H3,(H,16,17).
What are the key properties of 5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine?
5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine has a molecular weight of 323.81 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-6-[(4-nitrophenyl)sulfanylmethyl]pyridin-2-amine is sourced from PubChem (CID 62886006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).