N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine

C12H21NO3S — CID 54968117

IUPACN-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine
SMILESCCS(=O)(=O)CCNC(C)CCc1ccco1
InChIInChI=1S/C12H21NO3S/c1-3-17(14,15)10-8-13-11(2)6-7-12-5-4-9-16-12/h4-5,9,11,13H,3,6-8,10H2,1-2H3
InChIKeyGVSPXNRGQUOPCU-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.62
Rot. Bonds8

About N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine

N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine (PubChem CID 54968117) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine
PubChem CID54968117
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine
SMILESCCS(=O)(=O)CCNC(C)CCc1ccco1
InChIInChI=1S/C12H21NO3S/c1-3-17(14,15)10-8-13-11(2)6-7-12-5-4-9-16-12/h4-5,9,11,13H,3,6-8,10H2,1-2H3
InChIKeyGVSPXNRGQUOPCU-UHFFFAOYSA-N
XLogP1.62
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine?
The IUPAC name of N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine (CID 54968117) is N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine?
The canonical SMILES for N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine is CCS(=O)(=O)CCNC(C)CCc1ccco1.
What is the InChIKey of N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine?
The InChIKey is GVSPXNRGQUOPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-3-17(14,15)10-8-13-11(2)6-7-12-5-4-9-16-12/h4-5,9,11,13H,3,6-8,10H2,1-2H3.
What are the key properties of N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine?
N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine has a molecular weight of 259.37 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-4-(furan-2-yl)butan-2-amine is sourced from PubChem (CID 54968117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).