2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide

C22H27F2N3O3S2 — CID 46097946

IUPAC2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2C(C)C
InChIInChI=1S/C22H27F2N3O3S2/c1-5-26(6-2)32(28,29)17-11-12-19-18(13-17)25-22(27(19)15(3)4)31-14-16-9-7-8-10-20(16)30-21(23)24/h7-13,15,21H,5-6,14H2,1-4H3
InChIKeyYWYBHLVHNVBORK-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.54
Rot. Bonds10

About 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide

2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide (PubChem CID 46097946) has the molecular formula C22H27F2N3O3S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
PubChem CID46097946
Molecular FormulaC22H27F2N3O3S2
Molecular Weight483.61 g/mol
Exact Mass483.15
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2C(C)C
InChIInChI=1S/C22H27F2N3O3S2/c1-5-26(6-2)32(28,29)17-11-12-19-18(13-17)25-22(27(19)15(3)4)31-14-16-9-7-8-10-20(16)30-21(23)24/h7-13,15,21H,5-6,14H2,1-4H3
InChIKeyYWYBHLVHNVBORK-UHFFFAOYSA-N
XLogP5.54
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide with MolForge

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Related Compounds

2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097915
N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097942
2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097856
1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096250
[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098009
4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096431
[2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098003
[2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46544901
N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097905
N,N,1-triethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 17484467
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46098022
ethyl 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 24720782

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide (CID 46097946) is 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(F)F)n2C(C)C.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide?
The InChIKey is YWYBHLVHNVBORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3S2/c1-5-26(6-2)32(28,29)17-11-12-19-18(13-17)25-22(27(19)15(3)4)31-14-16-9-7-8-10-20(16)30-21(23)24/h7-13,15,21H,5-6,14H2,1-4H3.
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide?
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide has a molecular weight of 483.61 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 46097946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).