[2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate

C17H22FN3O7S2 — CID 174569074

IUPAC[2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(CN)cccc1Cc1cc(O)c(N2CC(O)NS2(O)O)c(F)c1
InChIInChI=1S/C17H22FN3O7S2/c1-29(24,25)28-17-11(3-2-4-12(17)8-19)5-10-6-13(18)16(14(22)7-10)21-9-15(23)20-30(21,26)27/h2-4,6-7,15,20,22-23,26-27H,5,8-9,19H2,1H3
InChIKeyNBKNIRLISLJZEK-UHFFFAOYSA-N
MW463.51 g/mol
LogP1.23
Rot. Bonds6

About [2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate

[2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate (PubChem CID 174569074) has the molecular formula C17H22FN3O7S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is [2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate
PubChem CID174569074
Molecular FormulaC17H22FN3O7S2
Molecular Weight463.51 g/mol
Exact Mass463.09
IUPAC Name[2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(CN)cccc1Cc1cc(O)c(N2CC(O)NS2(O)O)c(F)c1
InChIInChI=1S/C17H22FN3O7S2/c1-29(24,25)28-17-11(3-2-4-12(17)8-19)5-10-6-13(18)16(14(22)7-10)21-9-15(23)20-30(21,26)27/h2-4,6-7,15,20,22-23,26-27H,5,8-9,19H2,1H3
InChIKeyNBKNIRLISLJZEK-UHFFFAOYSA-N
XLogP1.23
TPSA165.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 51.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]methanesulfonamide
CID 17747086
N-[4-fluoro-2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]ethanesulfonamide
CID 17747088
N-[4-fluoro-2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]propane-2-sulfonamide
CID 17747116
Methanesulfonic acid 2-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-benzyl]-4-methylphenyl ester
CID 17747195
[2-[[3-Fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-5-methylphenyl] methanesulfonate
CID 17747196
[2-[[3-Fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylphenyl] methanesulfonate
CID 17747197
[2-[[3-Fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate
CID 17747228
N-[2-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide
CID 17747229
N-[2-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-methylphenyl]methanesulfonamide
CID 17747230
N-[2-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]methanesulfonamide
CID 17747231
1-(4-fluorophenyl)-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]methanesulfonamide
CID 68553218
[2-[[3-Fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-4-methylphenyl]methanesulfonamide
CID 69128768

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate (CID 174569074) is [2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1c(CN)cccc1Cc1cc(O)c(N2CC(O)NS2(O)O)c(F)c1.
What is the InChIKey of [2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate?
The InChIKey is NBKNIRLISLJZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O7S2/c1-29(24,25)28-17-11(3-2-4-12(17)8-19)5-10-6-13(18)16(14(22)7-10)21-9-15(23)20-30(21,26)27/h2-4,6-7,15,20,22-23,26-27H,5,8-9,19H2,1H3.
What are the key properties of [2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate?
[2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate has a molecular weight of 463.51 g/mol, XLogP of 1.23, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-6-[[3-fluoro-5-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 174569074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).