[(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate

C24H28F3NO7S2 — CID 162473258

IUPAC[(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@H](C)[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C24H28F3NO7S2/c1-17(20-12-23(13-20)35-37(31,32)24(25,26)27)16-36(29,30)28(14-18-4-8-21(33-2)9-5-18)15-19-6-10-22(34-3)11-7-19/h4-12,17,20H,13-16H2,1-3H3/t17-,20+/m1/s1
InChIKeyIGTTXNSXINWOSC-XLIONFOSSA-N
MW563.62 g/mol
LogP4.44
Rot. Bonds12

About [(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate

[(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate (PubChem CID 162473258) has the molecular formula C24H28F3NO7S2 and a molecular weight of 563.62 g/mol. Its IUPAC name is [(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate
PubChem CID162473258
Molecular FormulaC24H28F3NO7S2
Molecular Weight563.62 g/mol
Exact Mass563.13
IUPAC Name[(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@H](C)[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C24H28F3NO7S2/c1-17(20-12-23(13-20)35-37(31,32)24(25,26)27)16-36(29,30)28(14-18-4-8-21(33-2)9-5-18)15-19-6-10-22(34-3)11-7-19/h4-12,17,20H,13-16H2,1-3H3/t17-,20+/m1/s1
InChIKeyIGTTXNSXINWOSC-XLIONFOSSA-N
XLogP4.44
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473389
[(3R)-3-[(2S)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propyl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473334
[(3R)-3-[(2R)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propyl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473292
N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide
CID 162473246
(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide
CID 154996476
(2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
CID 154996432
3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
CID 130367394
(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide
CID 154996475
(2R)-2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 122702645
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
1-amino-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 70852168
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate (CID 162473258) is [(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@H](C)[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C2)cc1.
What is the InChIKey of [(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate?
The InChIKey is IGTTXNSXINWOSC-XLIONFOSSA-N. The full InChI is InChI=1S/C24H28F3NO7S2/c1-17(20-12-23(13-20)35-37(31,32)24(25,26)27)16-36(29,30)28(14-18-4-8-21(33-2)9-5-18)15-19-6-10-22(34-3)11-7-19/h4-12,17,20H,13-16H2,1-3H3/t17-,20+/m1/s1.
What are the key properties of [(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate?
[(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate has a molecular weight of 563.62 g/mol, XLogP of 4.44, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162473258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).