1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide

C18H20FN3O6S2 — CID 68553218

IUPAC1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide
SMILESO=C1CN(c2ccc(CCCNS(=O)(=O)Cc3ccc(F)cc3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C18H20FN3O6S2/c19-15-6-3-14(4-7-15)12-29(25,26)20-9-1-2-13-5-8-16(17(23)10-13)22-11-18(24)21-30(22,27)28/h3-8,10,20,23H,1-2,9,11-12H2,(H,21,24)
InChIKeyQFOWWRVEQPAXGZ-UHFFFAOYSA-N
MW457.51 g/mol
LogP0.76
Rot. Bonds8

About 1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide

1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide (PubChem CID 68553218) has the molecular formula C18H20FN3O6S2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide
PubChem CID68553218
Molecular FormulaC18H20FN3O6S2
Molecular Weight457.51 g/mol
Exact Mass457.08
IUPAC Name1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide
SMILESO=C1CN(c2ccc(CCCNS(=O)(=O)Cc3ccc(F)cc3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C18H20FN3O6S2/c19-15-6-3-14(4-7-15)12-29(25,26)20-9-1-2-13-5-8-16(17(23)10-13)22-11-18(24)21-30(22,27)28/h3-8,10,20,23H,1-2,9,11-12H2,(H,21,24)
InChIKeyQFOWWRVEQPAXGZ-UHFFFAOYSA-N
XLogP0.76
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 155103195
CID 155103195
CID 155103480
CID 155103480
CID 155485129
CID 155485129
CID 155485130
CID 155485130
CID 46230153
CID 46230153
CID 176332046
CID 176332046
CID 17747271
CID 17747271
CID 24856341
CID 24856341
CID 155103093
CID 155103093
CID 155103340
CID 155103340

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide (CID 68553218) is 1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide is O=C1CN(c2ccc(CCCNS(=O)(=O)Cc3ccc(F)cc3)cc2O)S(=O)(=O)N1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide?
The InChIKey is QFOWWRVEQPAXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O6S2/c19-15-6-3-14(4-7-15)12-29(25,26)20-9-1-2-13-5-8-16(17(23)10-13)22-11-18(24)21-30(22,27)28/h3-8,10,20,23H,1-2,9,11-12H2,(H,21,24).
What are the key properties of 1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide?
1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide has a molecular weight of 457.51 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide is sourced from PubChem (CID 68553218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).