1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one

C22H26Cl3NO6S — CID 153368186

About 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one

1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one (PubChem CID 153368186) has the molecular formula C22H26Cl3NO6S and a molecular weight of 538.88 g/mol. Its IUPAC name is 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one
• PubChem CID: 153368186
• Molecular Formula: C22H26Cl3NO6S
• Molecular Weight: 538.88 g/mol
• Exact Mass: 537.05
• IUPAC Name: 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one
• SMILES: CS(O)(O)NCC(=O)COc1ccc(C2(c3cc(Cl)c(OCCCCl)c(Cl)c3)COC2)cc1
• InChI: InChI=1S/C22H26Cl3NO6S/c1-33(28,29)26-11-17(27)12-32-18-5-3-15(4-6-18)22(13-30-14-22)16-9-19(24)21(20(25)10-16)31-8-2-7-23/h3-6,9-10,26,28-29H,2,7-8,11-14H2,1H3
• InChIKey: KKBQSGJGHZLOCW-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 97.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.88
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one?

The IUPAC name of 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one (CID 153368186) is 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one.

What is the SMILES notation for 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one?

The canonical SMILES for 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one is CS(O)(O)NCC(=O)COc1ccc(C2(c3cc(Cl)c(OCCCCl)c(Cl)c3)COC2)cc1.

What is the InChIKey of 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one?

The InChIKey is KKBQSGJGHZLOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl3NO6S/c1-33(28,29)26-11-17(27)12-32-18-5-3-15(4-6-18)22(13-30-14-22)16-9-19(24)21(20(25)10-16)31-8-2-7-23/h3-6,9-10,26,28-29H,2,7-8,11-14H2,1H3.

What are the key properties of 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one?

1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one has a molecular weight of 538.88 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one is sourced from PubChem (CID 153368186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).