(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide

C18H25N3O7S — CID 130375220

About (E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide

(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide (PubChem CID 130375220) has the molecular formula C18H25N3O7S and a molecular weight of 427.48 g/mol. Its IUPAC name is (E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
• PubChem CID: 130375220
• Molecular Formula: C18H25N3O7S
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.14
• IUPAC Name: (E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide
• SMILES: C/C(=C(/C#N)S(=O)(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C18H25N3O7S/c1-10(11-4-6-12(7-5-11)21(2)3)14(8-19)29(26,27)20-15-17(24)16(23)13(9-22)28-18(15)25/h4-7,13,15-18,20,22-25H,9H2,1-3H3/b14-10+/t13-,15-,16-,17-,18?/m1/s1
• InChIKey: LDZPFZDJKVXKRC-SGMANSOCSA-N
• XLogP: -1.27
• TPSA: 163.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide?

The IUPAC name of (E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide (CID 130375220) is (E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide.

What is the SMILES notation for (E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide?

The canonical SMILES for (E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide is C/C(=C(/C#N)S(=O)(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(N(C)C)cc1.

What is the InChIKey of (E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide?

The InChIKey is LDZPFZDJKVXKRC-SGMANSOCSA-N. The full InChI is InChI=1S/C18H25N3O7S/c1-10(11-4-6-12(7-5-11)21(2)3)14(8-19)29(26,27)20-15-17(24)16(23)13(9-22)28-18(15)25/h4-7,13,15-18,20,22-25H,9H2,1-3H3/b14-10+/t13-,15-,16-,17-,18?/m1/s1.

What are the key properties of (E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide?

(E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide has a molecular weight of 427.48 g/mol, XLogP of -1.27, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-2-[4-(dimethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 130375220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).