N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine

C16H21N3O3S2 — CID 4825876

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
SMILESO=S(=O)(c1ccc(NCCSCc2ccco2)nc1)N1CCCC1
InChIInChI=1S/C16H21N3O3S2/c20-24(21,19-8-1-2-9-19)15-5-6-16(18-12-15)17-7-11-23-13-14-4-3-10-22-14/h3-6,10,12H,1-2,7-9,11,13H2,(H,17,18)
InChIKeyLXKJDFNWJUPIDE-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.80
Rot. Bonds8

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine (PubChem CID 4825876) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
PubChem CID4825876
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
SMILESO=S(=O)(c1ccc(NCCSCc2ccco2)nc1)N1CCCC1
InChIInChI=1S/C16H21N3O3S2/c20-24(21,19-8-1-2-9-19)15-5-6-16(18-12-15)17-7-11-23-13-14-4-3-10-22-14/h3-6,10,12H,1-2,7-9,11,13H2,(H,17,18)
InChIKeyLXKJDFNWJUPIDE-UHFFFAOYSA-N
XLogP2.80
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine (CID 4825876) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine is O=S(=O)(c1ccc(NCCSCc2ccco2)nc1)N1CCCC1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine?
The InChIKey is LXKJDFNWJUPIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c20-24(21,19-8-1-2-9-19)15-5-6-16(18-12-15)17-7-11-23-13-14-4-3-10-22-14/h3-6,10,12H,1-2,7-9,11,13H2,(H,17,18).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine has a molecular weight of 367.50 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine is sourced from PubChem (CID 4825876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).