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

C24H28F2N4O3S — CID 56835968

IUPACN-[2-[3-[3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CN(CC(F)F)C3)c2)c1
InChIInChI=1S/C24H28F2N4O3S/c1-29-15-23(27-18-29)34(31,32)28-10-11-33-21-9-5-8-20(12-21)24(13-19-6-3-2-4-7-19)16-30(17-24)14-22(25)26/h2-9,12,15,18,22,28H,10-11,13-14,16-17H2,1H3
InChIKeyHGSLOXWYEMKWHX-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.84
Rot. Bonds11

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

N-[2-[3-[3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56835968) has the molecular formula C24H28F2N4O3S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[2-[3-[3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56835968
Molecular FormulaC24H28F2N4O3S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC NameN-[2-[3-[3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CN(CC(F)F)C3)c2)c1
InChIInChI=1S/C24H28F2N4O3S/c1-29-15-23(27-18-29)34(31,32)28-10-11-33-21-9-5-8-20(12-21)24(13-19-6-3-2-4-7-19)16-30(17-24)14-22(25)26/h2-9,12,15,18,22,28H,10-11,13-14,16-17H2,1H3
InChIKeyHGSLOXWYEMKWHX-UHFFFAOYSA-N
XLogP2.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.84
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-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[3-[3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 56835968) is N-[2-[3-[3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CN(CC(F)F)C3)c2)c1.
What is the InChIKey of N-[2-[3-[3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is HGSLOXWYEMKWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O3S/c1-29-15-23(27-18-29)34(31,32)28-10-11-33-21-9-5-8-20(12-21)24(13-19-6-3-2-4-7-19)16-30(17-24)14-22(25)26/h2-9,12,15,18,22,28H,10-11,13-14,16-17H2,1H3.
What are the key properties of N-[2-[3-[3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[3-[3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 490.58 g/mol, XLogP of 2.84, 11 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-difluoroethyl)azetidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56835968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).