N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide

C24H27F3N4O3S — CID 56835967

IUPACN-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CN(CC(F)(F)F)C3)c2)c1
InChIInChI=1S/C24H27F3N4O3S/c1-30-14-22(28-18-30)35(32,33)29-10-11-34-21-9-5-8-20(12-21)23(13-19-6-3-2-4-7-19)15-31(16-23)17-24(25,26)27/h2-9,12,14,18,29H,10-11,13,15-17H2,1H3
InChIKeyYCWLCZRTIDHAIQ-UHFFFAOYSA-N
MW508.57 g/mol
LogP3.14
Rot. Bonds10

About N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide

N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56835967) has the molecular formula C24H27F3N4O3S and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56835967
Molecular FormulaC24H27F3N4O3S
Molecular Weight508.57 g/mol
Exact Mass508.18
IUPAC NameN-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CN(CC(F)(F)F)C3)c2)c1
InChIInChI=1S/C24H27F3N4O3S/c1-30-14-22(28-18-30)35(32,33)29-10-11-34-21-9-5-8-20(12-21)23(13-19-6-3-2-4-7-19)15-31(16-23)17-24(25,26)27/h2-9,12,14,18,29H,10-11,13,15-17H2,1H3
InChIKeyYCWLCZRTIDHAIQ-UHFFFAOYSA-N
XLogP3.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 56835967) is N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CN(CC(F)(F)F)C3)c2)c1.
What is the InChIKey of N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is YCWLCZRTIDHAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3S/c1-30-14-22(28-18-30)35(32,33)29-10-11-34-21-9-5-8-20(12-21)23(13-19-6-3-2-4-7-19)15-31(16-23)17-24(25,26)27/h2-9,12,14,18,29H,10-11,13,15-17H2,1H3.
What are the key properties of N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 508.57 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-benzyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56835967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).