(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide

C29H35N3O7S — CID 122683017

IUPAC(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide
SMILESCC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C(\C)c2ccc(-c3ccc4cc(N(CC)CC)ccc4c3)o2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H35N3O7S/c1-5-22-27(33)28(34)26(29(35)39-22)31-40(36,37)25(16-30)17(4)23-12-13-24(38-23)20-9-8-19-15-21(32(6-2)7-3)11-10-18(19)14-20/h8-15,22,26-29,31,33-35H,5-7H2,1-4H3/b25-17+/t22-,26-,27-,28-,29?/m1/s1
InChIKeyRIJNYPZGXVTVBN-WJYLLUBOSA-N
MW569.68 g/mol
LogP3.34
Rot. Bonds9

About (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide

(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide (PubChem CID 122683017) has the molecular formula C29H35N3O7S and a molecular weight of 569.68 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide
PubChem CID122683017
Molecular FormulaC29H35N3O7S
Molecular Weight569.68 g/mol
Exact Mass569.22
IUPAC Name(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide
SMILESCC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C(\C)c2ccc(-c3ccc4cc(N(CC)CC)ccc4c3)o2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H35N3O7S/c1-5-22-27(33)28(34)26(29(35)39-22)31-40(36,37)25(16-30)17(4)23-12-13-24(38-23)20-9-8-19-15-21(32(6-2)7-3)11-10-18(19)14-20/h8-15,22,26-29,31,33-35H,5-7H2,1-4H3/b25-17+/t22-,26-,27-,28-,29?/m1/s1
InChIKeyRIJNYPZGXVTVBN-WJYLLUBOSA-N
XLogP3.34
TPSA156.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide with MolForge

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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-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide (CID 122683017) is (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide is CC[C@H]1OC(O)[C@H](NS(=O)(=O)/C(C#N)=C(\C)c2ccc(-c3ccc4cc(N(CC)CC)ccc4c3)o2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide?
The InChIKey is RIJNYPZGXVTVBN-WJYLLUBOSA-N. The full InChI is InChI=1S/C29H35N3O7S/c1-5-22-27(33)28(34)26(29(35)39-22)31-40(36,37)25(16-30)17(4)23-12-13-24(38-23)20-9-8-19-15-21(32(6-2)7-3)11-10-18(19)14-20/h8-15,22,26-29,31,33-35H,5-7H2,1-4H3/b25-17+/t22-,26-,27-,28-,29?/m1/s1.
What are the key properties of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide?
(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide has a molecular weight of 569.68 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 122683017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).