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

C30H37N5O8S — CID 122683829

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

(E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide (PubChem CID 122683829) has the molecular formula C30H37N5O8S and a molecular weight of 627.72 g/mol. Its IUPAC name is (E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
• PubChem CID: 122683829
• Molecular Formula: C30H37N5O8S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.24
• IUPAC Name: (E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide
• SMILES: Cn1c(/C=C(\C#N)S(=O)(=O)NCC2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1-c1ccc2cc(NCCN3CCOCC3)ccc2c1
• InChI: InChI=1S/C30H37N5O8S/c1-34-23(16-24(17-31)44(40,41)33-18-26-27(36)28(37)29(38)30(39)43-26)6-7-25(34)21-3-2-20-15-22(5-4-19(20)14-21)32-8-9-35-10-12-42-13-11-35/h2-7,14-16,26-30,32-33,36-39H,8-13,18H2,1H3/b24-16+/t26?,27-,28+,29-,30?/m1/s1
• InChIKey: URDQIQMEAWPLMP-XGBFWESZSA-N
• XLogP: 0.17
• TPSA: 189.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?

The IUPAC name of (E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide (CID 122683829) is (E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide.

What is the SMILES notation for (E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?

The canonical SMILES for (E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide is Cn1c(/C=C(\C#N)S(=O)(=O)NCC2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1-c1ccc2cc(NCCN3CCOCC3)ccc2c1.

What is the InChIKey of (E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?

The InChIKey is URDQIQMEAWPLMP-XGBFWESZSA-N. The full InChI is InChI=1S/C30H37N5O8S/c1-34-23(16-24(17-31)44(40,41)33-18-26-27(36)28(37)29(38)30(39)43-26)6-7-25(34)21-3-2-20-15-22(5-4-19(20)14-21)32-8-9-35-10-12-42-13-11-35/h2-7,14-16,26-30,32-33,36-39H,8-13,18H2,1H3/b24-16+/t26?,27-,28+,29-,30?/m1/s1.

What are the key properties of (E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide?

(E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide has a molecular weight of 627.72 g/mol, XLogP of 0.17, 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-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 122683829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).