(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide

C25H29N3O4S — CID 122682824

IUPAC(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
SMILESCCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N(CC)CC)ccc3c2)o1
InChIInChI=1S/C25H29N3O4S/c1-4-22(29)17-27-33(30,31)24(16-26)15-23-11-12-25(32-23)20-8-7-19-14-21(28(5-2)6-3)10-9-18(19)13-20/h7-15,22,27,29H,4-6,17H2,1-3H3/b24-15+
InChIKeyUXRRIZXOCBKEME-BUVRLJJBSA-N
MW467.59 g/mol
LogP4.50
Rot. Bonds10

About (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide

(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide (PubChem CID 122682824) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
PubChem CID122682824
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
SMILESCCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N(CC)CC)ccc3c2)o1
InChIInChI=1S/C25H29N3O4S/c1-4-22(29)17-27-33(30,31)24(16-26)15-23-11-12-25(32-23)20-8-7-19-14-21(28(5-2)6-3)10-9-18(19)13-20/h7-15,22,27,29H,4-6,17H2,1-3H3/b24-15+
InChIKeyUXRRIZXOCBKEME-BUVRLJJBSA-N
XLogP4.50
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide (CID 122682824) is (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide is CCC(O)CNS(=O)(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N(CC)CC)ccc3c2)o1.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide?
The InChIKey is UXRRIZXOCBKEME-BUVRLJJBSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-4-22(29)17-27-33(30,31)24(16-26)15-23-11-12-25(32-23)20-8-7-19-14-21(28(5-2)6-3)10-9-18(19)13-20/h7-15,22,27,29H,4-6,17H2,1-3H3/b24-15+.
What are the key properties of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide?
(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide is sourced from PubChem (CID 122682824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).