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

C29H34N4O9S — CID 118400953

IUPAC(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
SMILESN#C/C(=C\c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)o1)S(=O)(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H34N4O9S/c30-16-23(43(38,39)32-17-25-26(34)27(35)28(36)29(37)42-25)15-22-5-6-24(41-22)20-2-1-19-14-21(4-3-18(19)13-20)31-7-8-33-9-11-40-12-10-33/h1-6,13-15,25-29,31-32,34-37H,7-12,17H2/b23-15+/t25-,26-,27+,28-,29?/m1/s1
InChIKeyLBOVMHIDKWUAIG-XWOULZHLSA-N
MW614.68 g/mol
LogP0.43
Rot. Bonds10

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

(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide (PubChem CID 118400953) has the molecular formula C29H34N4O9S and a molecular weight of 614.68 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
PubChem CID118400953
Molecular FormulaC29H34N4O9S
Molecular Weight614.68 g/mol
Exact Mass614.20
IUPAC Name(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
SMILESN#C/C(=C\c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)o1)S(=O)(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H34N4O9S/c30-16-23(43(38,39)32-17-25-26(34)27(35)28(36)29(37)42-25)15-22-5-6-24(41-22)20-2-1-19-14-21(4-3-18(19)13-20)31-7-8-33-9-11-40-12-10-33/h1-6,13-15,25-29,31-32,34-37H,7-12,17H2/b23-15+/t25-,26-,27+,28-,29?/m1/s1
InChIKeyLBOVMHIDKWUAIG-XWOULZHLSA-N
XLogP0.43
TPSA197.75 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide (CID 118400953) is (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide is N#C/C(=C\c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)o1)S(=O)(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?
The InChIKey is LBOVMHIDKWUAIG-XWOULZHLSA-N. The full InChI is InChI=1S/C29H34N4O9S/c30-16-23(43(38,39)32-17-25-26(34)27(35)28(36)29(37)42-25)15-22-5-6-24(41-22)20-2-1-19-14-21(4-3-18(19)13-20)31-7-8-33-9-11-40-12-10-33/h1-6,13-15,25-29,31-32,34-37H,7-12,17H2/b23-15+/t25-,26-,27+,28-,29?/m1/s1.
What are the key properties of (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?
(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide has a molecular weight of 614.68 g/mol, XLogP of 0.43, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 118400953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).