3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid

C29H19BrCl2F2N3O8PS2 — CID 69256452

About 3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid

3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid (PubChem CID 69256452) has the molecular formula C29H19BrCl2F2N3O8PS2 and a molecular weight of 821.40 g/mol. Its IUPAC name is 3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid
• PubChem CID: 69256452
• Molecular Formula: C29H19BrCl2F2N3O8PS2
• Molecular Weight: 821.40 g/mol
• Exact Mass: 818.89
• IUPAC Name: 3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid
• SMILES: O=C(O)c1cccc(Oc2cccc(-c3nnc(N(Cc4ccc(C(F)(F)P(=O)(O)O)c(Br)c4)S(=O)(=O)c4ccc(Cl)c(Cl)c4)s3)c2)c1
• InChI: InChI=1S/C29H19BrCl2F2N3O8PS2/c30-23-11-16(7-9-22(23)29(33,34)46(40,41)42)15-37(48(43,44)21-8-10-24(31)25(32)14-21)28-36-35-26(47-28)17-3-1-5-19(12-17)45-20-6-2-4-18(13-20)27(38)39/h1-14H,15H2,(H,38,39)(H2,40,41,42)
• InChIKey: ZOFWVICWGBXSAP-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 167.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.40
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid?

The IUPAC name of 3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid (CID 69256452) is 3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid.

What is the SMILES notation for 3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid?

The canonical SMILES for 3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid is O=C(O)c1cccc(Oc2cccc(-c3nnc(N(Cc4ccc(C(F)(F)P(=O)(O)O)c(Br)c4)S(=O)(=O)c4ccc(Cl)c(Cl)c4)s3)c2)c1.

What is the InChIKey of 3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid?

The InChIKey is ZOFWVICWGBXSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrCl2F2N3O8PS2/c30-23-11-16(7-9-22(23)29(33,34)46(40,41)42)15-37(48(43,44)21-8-10-24(31)25(32)14-21)28-36-35-26(47-28)17-3-1-5-19(12-17)45-20-6-2-4-18(13-20)27(38)39/h1-14H,15H2,(H,38,39)(H2,40,41,42).

What are the key properties of 3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid?

3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid has a molecular weight of 821.40 g/mol, XLogP of 8.39, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(3,4-dichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 69256452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).