(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide

C24H28FN5O6S — CID 139472845

About (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide (PubChem CID 139472845) has the molecular formula C24H28FN5O6S and a molecular weight of 533.58 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide
• PubChem CID: 139472845
• Molecular Formula: C24H28FN5O6S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide
• SMILES: C=C/C(=N\C=C(/C)F)[C@@H](O)[C@H](C)S(=O)(=O)Nc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C24H28FN5O6S/c1-7-17(26-13-14(2)25)22(31)16(4)37(32,33)29-24-28-27-23(20-12-11-15(3)36-20)30(24)21-18(34-5)9-8-10-19(21)35-6/h7-13,16,22,31H,1H2,2-6H3,(H,28,29)/b14-13+,26-17+/t16-,22-/m0/s1
• InChIKey: HMAYMHPUQSIPBZ-GOCKLZOGSA-N
• XLogP: 3.80
• TPSA: 141.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide?

The IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide (CID 139472845) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide.

What is the SMILES notation for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide?

The canonical SMILES for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide is C=C/C(=N\C=C(/C)F)[C@@H](O)[C@H](C)S(=O)(=O)Nc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC.

What is the InChIKey of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide?

The InChIKey is HMAYMHPUQSIPBZ-GOCKLZOGSA-N. The full InChI is InChI=1S/C24H28FN5O6S/c1-7-17(26-13-14(2)25)22(31)16(4)37(32,33)29-24-28-27-23(20-12-11-15(3)36-20)30(24)21-18(34-5)9-8-10-19(21)35-6/h7-13,16,22,31H,1H2,2-6H3,(H,28,29)/b14-13+,26-17+/t16-,22-/m0/s1.

What are the key properties of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide?

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide has a molecular weight of 533.58 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide is sourced from PubChem (CID 139472845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).