(E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide

C30H36N4O8S — CID 166874161

IUPAC(E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
SMILESN#C/C(=C\c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)o1)S(=O)(=O)NC[C@H]1OC(CO)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H36N4O8S/c31-17-26(43(38,39)33-18-29-30(37)27(36)16-25(19-35)42-29)15-24-5-6-28(41-24)22-2-1-21-14-23(4-3-20(21)13-22)32-7-8-34-9-11-40-12-10-34/h1-6,13-15,25,27,29-30,32-33,35-37H,7-12,16,18-19H2/b26-15+/t25?,27-,29-,30+/m1/s1
InChIKeyVTAOVBQLHOWMAO-KWUXRNEJSA-N
MW612.71 g/mol
LogP1.50
Rot. Bonds11

About (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide

(E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide (PubChem CID 166874161) has the molecular formula C30H36N4O8S and a molecular weight of 612.71 g/mol. Its IUPAC name is (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
PubChem CID166874161
Molecular FormulaC30H36N4O8S
Molecular Weight612.71 g/mol
Exact Mass612.23
IUPAC Name(E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide
SMILESN#C/C(=C\c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)o1)S(=O)(=O)NC[C@H]1OC(CO)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H36N4O8S/c31-17-26(43(38,39)33-18-29-30(37)27(36)16-25(19-35)42-29)15-24-5-6-28(41-24)22-2-1-21-14-23(4-3-20(21)13-22)32-7-8-34-9-11-40-12-10-34/h1-6,13-15,25,27,29-30,32-33,35-37H,7-12,16,18-19H2/b26-15+/t25?,27-,29-,30+/m1/s1
InChIKeyVTAOVBQLHOWMAO-KWUXRNEJSA-N
XLogP1.50
TPSA177.52 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide (CID 166874161) is (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide is N#C/C(=C\c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)o1)S(=O)(=O)NC[C@H]1OC(CO)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?
The InChIKey is VTAOVBQLHOWMAO-KWUXRNEJSA-N. The full InChI is InChI=1S/C30H36N4O8S/c31-17-26(43(38,39)33-18-29-30(37)27(36)16-25(19-35)42-29)15-24-5-6-28(41-24)22-2-1-21-14-23(4-3-20(21)13-22)32-7-8-34-9-11-40-12-10-34/h1-6,13-15,25,27,29-30,32-33,35-37H,7-12,16,18-19H2/b26-15+/t25?,27-,29-,30+/m1/s1.
What are the key properties of (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide?
(E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide has a molecular weight of 612.71 g/mol, XLogP of 1.50, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]ethenesulfonamide is sourced from PubChem (CID 166874161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).