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

C27H33N3O4S — CID 122682823

IUPAC(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
SMILESCCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NCC(O)CC)o3)ccc2c1
InChIInChI=1S/C27H33N3O4S/c1-4-13-30(14-5-2)23-10-9-20-15-22(8-7-21(20)16-23)27-12-11-25(34-27)17-26(18-28)35(32,33)29-19-24(31)6-3/h7-12,15-17,24,29,31H,4-6,13-14,19H2,1-3H3/b26-17+
InChIKeyPZRAUAJCYMZLQP-YZSQISJMSA-N
MW495.65 g/mol
LogP5.28
Rot. Bonds12

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

(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide (PubChem CID 122682823) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
PubChem CID122682823
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
SMILESCCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NCC(O)CC)o3)ccc2c1
InChIInChI=1S/C27H33N3O4S/c1-4-13-30(14-5-2)23-10-9-20-15-22(8-7-21(20)16-23)27-12-11-25(34-27)17-26(18-28)35(32,33)29-19-24(31)6-3/h7-12,15-17,24,29,31H,4-6,13-14,19H2,1-3H3/b26-17+
InChIKeyPZRAUAJCYMZLQP-YZSQISJMSA-N
XLogP5.28
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.28
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-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide (CID 122682823) is (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide is CCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NCC(O)CC)o3)ccc2c1.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide?
The InChIKey is PZRAUAJCYMZLQP-YZSQISJMSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-4-13-30(14-5-2)23-10-9-20-15-22(8-7-21(20)16-23)27-12-11-25(34-27)17-26(18-28)35(32,33)29-19-24(31)6-3/h7-12,15-17,24,29,31H,4-6,13-14,19H2,1-3H3/b26-17+.
What are the key properties of (E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide?
(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide has a molecular weight of 495.65 g/mol, XLogP of 5.28, 12 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-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide is sourced from PubChem (CID 122682823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).