[3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate

C24H29F3N2O7S2 — CID 162473389

IUPAC[3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)N(C)[C@@H](C)C2C=C(OS(=O)(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C24H29F3N2O7S2/c1-17(20-13-23(14-20)36-37(30,31)24(25,26)27)28(2)38(32,33)29(15-18-5-9-21(34-3)10-6-18)16-19-7-11-22(35-4)12-8-19/h5-13,17,20H,14-16H2,1-4H3/t17-,20?/m0/s1
InChIKeyRUNRJBSPNXKFDY-DIMJTDRSSA-N
MW578.63 g/mol
LogP4.04
Rot. Bonds12

About [3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate

[3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate (PubChem CID 162473389) has the molecular formula C24H29F3N2O7S2 and a molecular weight of 578.63 g/mol. Its IUPAC name is [3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate
PubChem CID162473389
Molecular FormulaC24H29F3N2O7S2
Molecular Weight578.63 g/mol
Exact Mass578.14
IUPAC Name[3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)N(C)[C@@H](C)C2C=C(OS(=O)(=O)C(F)(F)F)C2)cc1
InChIInChI=1S/C24H29F3N2O7S2/c1-17(20-13-23(14-20)36-37(30,31)24(25,26)27)28(2)38(32,33)29(15-18-5-9-21(34-3)10-6-18)16-19-7-11-22(35-4)12-8-19/h5-13,17,20H,14-16H2,1-4H3/t17-,20?/m0/s1
InChIKeyRUNRJBSPNXKFDY-DIMJTDRSSA-N
XLogP4.04
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 54.04
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

[(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473258
[(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]methanesulfonamide
CID 71200548
1-amino-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 70852168
3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
CID 130367394
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
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
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
CID 87453679
8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate
CID 150600515
(3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile
CID 125141757

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate (CID 162473389) is [3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)N(C)[C@@H](C)C2C=C(OS(=O)(=O)C(F)(F)F)C2)cc1.
What is the InChIKey of [3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate?
The InChIKey is RUNRJBSPNXKFDY-DIMJTDRSSA-N. The full InChI is InChI=1S/C24H29F3N2O7S2/c1-17(20-13-23(14-20)36-37(30,31)24(25,26)27)28(2)38(32,33)29(15-18-5-9-21(34-3)10-6-18)16-19-7-11-22(35-4)12-8-19/h5-13,17,20H,14-16H2,1-4H3/t17-,20?/m0/s1.
What are the key properties of [3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate?
[3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate has a molecular weight of 578.63 g/mol, XLogP of 4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162473389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).