(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide

C27H34N6O6S — CID 163756103

IUPAC(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide
SMILESCCN(CC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)NCc3cn(C[C@H]4O[C@H](OC)C[C@@H](O)[C@@H]4O)nn3)ccc2c1
InChIInChI=1S/C27H34N6O6S/c1-4-32(5-2)22-9-8-19-10-18(6-7-20(19)12-22)11-23(14-28)40(36,37)29-15-21-16-33(31-30-21)17-25-27(35)24(34)13-26(38-3)39-25/h6-12,16,24-27,29,34-35H,4-5,13,15,17H2,1-3H3/b23-11+/t24-,25-,26+,27+/m1/s1
InChIKeyLUEJFACQJSQLIP-FYCZMURNSA-N
MW570.67 g/mol
LogP1.74
Rot. Bonds11

About (E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide

(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide (PubChem CID 163756103) has the molecular formula C27H34N6O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is (E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide
PubChem CID163756103
Molecular FormulaC27H34N6O6S
Molecular Weight570.67 g/mol
Exact Mass570.23
IUPAC Name(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide
SMILESCCN(CC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)NCc3cn(C[C@H]4O[C@H](OC)C[C@@H](O)[C@@H]4O)nn3)ccc2c1
InChIInChI=1S/C27H34N6O6S/c1-4-32(5-2)22-9-8-19-10-18(6-7-20(19)12-22)11-23(14-28)40(36,37)29-15-21-16-33(31-30-21)17-25-27(35)24(34)13-26(38-3)39-25/h6-12,16,24-27,29,34-35H,4-5,13,15,17H2,1-3H3/b23-11+/t24-,25-,26+,27+/m1/s1
InChIKeyLUEJFACQJSQLIP-FYCZMURNSA-N
XLogP1.74
TPSA162.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide (CID 163756103) is (E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide is CCN(CC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)NCc3cn(C[C@H]4O[C@H](OC)C[C@@H](O)[C@@H]4O)nn3)ccc2c1.
What is the InChIKey of (E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide?
The InChIKey is LUEJFACQJSQLIP-FYCZMURNSA-N. The full InChI is InChI=1S/C27H34N6O6S/c1-4-32(5-2)22-9-8-19-10-18(6-7-20(19)12-22)11-23(14-28)40(36,37)29-15-21-16-33(31-30-21)17-25-27(35)24(34)13-26(38-3)39-25/h6-12,16,24-27,29,34-35H,4-5,13,15,17H2,1-3H3/b23-11+/t24-,25-,26+,27+/m1/s1.
What are the key properties of (E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide?
(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide has a molecular weight of 570.67 g/mol, XLogP of 1.74, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 163756103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).