(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide

C23H31N3O3S — CID 122682521

IUPAC(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
SMILESCCCN(CCC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)NCC(O)CC)ccc2c1
InChIInChI=1S/C23H31N3O3S/c1-4-11-26(12-5-2)21-10-9-19-13-18(7-8-20(19)15-21)14-23(16-24)30(28,29)25-17-22(27)6-3/h7-10,13-15,22,25,27H,4-6,11-12,17H2,1-3H3/b23-14+
InChIKeyAEOWJRQHSVLJGN-OEAKJJBVSA-N
MW429.59 g/mol
LogP4.02
Rot. Bonds11

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

(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide (PubChem CID 122682521) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
PubChem CID122682521
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
SMILESCCCN(CCC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)NCC(O)CC)ccc2c1
InChIInChI=1S/C23H31N3O3S/c1-4-11-26(12-5-2)21-10-9-19-13-18(7-8-20(19)15-21)14-23(16-24)30(28,29)25-17-22(27)6-3/h7-10,13-15,22,25,27H,4-6,11-12,17H2,1-3H3/b23-14+
InChIKeyAEOWJRQHSVLJGN-OEAKJJBVSA-N
XLogP4.02
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide (CID 122682521) is (E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide is CCCN(CCC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)NCC(O)CC)ccc2c1.
What is the InChIKey of (E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide?
The InChIKey is AEOWJRQHSVLJGN-OEAKJJBVSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-4-11-26(12-5-2)21-10-9-19-13-18(7-8-20(19)15-21)14-23(16-24)30(28,29)25-17-22(27)6-3/h7-10,13-15,22,25,27H,4-6,11-12,17H2,1-3H3/b23-14+.
What are the key properties of (E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide?
(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide has a molecular weight of 429.59 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide is sourced from PubChem (CID 122682521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).