(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide

C26H30N4O6S — CID 145041450

IUPAC(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
SMILESCN(C)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NC[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)n3C)ccc2c1
InChIInChI=1S/C26H30N4O6S/c1-29(2)19-7-6-16-10-18(5-4-17(16)11-19)22-9-8-20(30(22)3)12-21(13-27)37(34,35)28-14-24-26(33)25(32)23(31)15-36-24/h4-12,23-26,28,31-33H,14-15H2,1-3H3/b21-12+/t23-,24+,25+,26+/m0/s1
InChIKeyNYXLCOLMBWGWAV-RGTGGDACSA-N
MW526.62 g/mol
LogP1.18
Rot. Bonds7

About (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide

(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide (PubChem CID 145041450) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
PubChem CID145041450
Molecular FormulaC26H30N4O6S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
SMILESCN(C)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NC[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)n3C)ccc2c1
InChIInChI=1S/C26H30N4O6S/c1-29(2)19-7-6-16-10-18(5-4-17(16)11-19)22-9-8-20(30(22)3)12-21(13-27)37(34,35)28-14-24-26(33)25(32)23(31)15-36-24/h4-12,23-26,28,31-33H,14-15H2,1-3H3/b21-12+/t23-,24+,25+,26+/m0/s1
InChIKeyNYXLCOLMBWGWAV-RGTGGDACSA-N
XLogP1.18
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide (CID 145041450) is (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide is CN(C)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NC[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)n3C)ccc2c1.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide?
The InChIKey is NYXLCOLMBWGWAV-RGTGGDACSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-29(2)19-7-6-16-10-18(5-4-17(16)11-19)22-9-8-20(30(22)3)12-21(13-27)37(34,35)28-14-24-26(33)25(32)23(31)15-36-24/h4-12,23-26,28,31-33H,14-15H2,1-3H3/b21-12+/t23-,24+,25+,26+/m0/s1.
What are the key properties of (E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide?
(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide has a molecular weight of 526.62 g/mol, XLogP of 1.18, 7 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-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 145041450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).