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

C25H28F2N4O4S — CID 56836169

IUPACN-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CCN(C(=O)C(F)F)C3)c2)c1
InChIInChI=1S/C25H28F2N4O4S/c1-30-16-22(28-18-30)36(33,34)29-11-13-35-21-9-5-8-20(14-21)25(15-19-6-3-2-4-7-19)10-12-31(17-25)24(32)23(26)27/h2-9,14,16,18,23,29H,10-13,15,17H2,1H3
InChIKeyOBDPJNWADSEKSU-UHFFFAOYSA-N
MW518.59 g/mol
LogP2.76
Rot. Bonds10

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

N-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56836169) has the molecular formula C25H28F2N4O4S and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56836169
Molecular FormulaC25H28F2N4O4S
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC NameN-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CCN(C(=O)C(F)F)C3)c2)c1
InChIInChI=1S/C25H28F2N4O4S/c1-30-16-22(28-18-30)36(33,34)29-11-13-35-21-9-5-8-20(14-21)25(15-19-6-3-2-4-7-19)10-12-31(17-25)24(32)23(26)27/h2-9,14,16,18,23,29H,10-13,15,17H2,1H3
InChIKeyOBDPJNWADSEKSU-UHFFFAOYSA-N
XLogP2.76
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.76
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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Related Compounds

N-((3-(3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl)phenoxy)methyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 56835968
N-[2-[[(7S,8R)-7-amino-8-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 145956985
N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 124005730
Ethyl 3-benzyl-3-[3-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethoxy]phenyl]azetidine-1-carboxylate
CID 56835901
N-(2-(3-(3-benzylazetidin-3-yl)phenoxy)ethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 56835964
1-Methyl-1H-imidazole-4-sulfonic acid {2-[5-(3-benzyl-1-methyl-azetidin-3-yl)-2-fluoro-phenoxy]-ethyl}-amide
CID 56835965
N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide
CID 56835966
1-Methyl-1H-imidazole-4-sulfonic acid (2-{3-[3-benzyl-1-(2,2,2-trifluoro-ethyl)azetidin-3-yl]-phenoxy}-ethyl)-amide
CID 56835967
N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56835969
1-methyl-1H-imidazole-4-sulfonic acid {2-[3-(3-benzyl-pyrrolidin-3-yl)phenoxy]-ethyl}-amide
CID 56836035
N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56836036
N-[2-[3-(3-benzyl-1-methylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56836168

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 56836169) is N-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CCN(C(=O)C(F)F)C3)c2)c1.
What is the InChIKey of N-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is OBDPJNWADSEKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O4S/c1-30-16-22(28-18-30)36(33,34)29-11-13-35-21-9-5-8-20(14-21)25(15-19-6-3-2-4-7-19)10-12-31(17-25)24(32)23(26)27/h2-9,14,16,18,23,29H,10-13,15,17H2,1H3.
What are the key properties of N-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[3-[3-benzyl-1-(2,2-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 518.59 g/mol, XLogP of 2.76, 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-difluoroacetyl)pyrrolidin-3-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56836169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).