1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide

C22H24F3N3O3S2 — CID 166189984

IUPAC1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(SC(C)C(=O)c2c(F)cc(F)cc2F)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H24F3N3O3S2/c1-5-6-9-28-19-8-7-15(33(30,31)27(3)4)12-18(19)26-22(28)32-13(2)21(29)20-16(24)10-14(23)11-17(20)25/h7-8,10-13H,5-6,9H2,1-4H3
InChIKeyOWVPKBCRRPLVEO-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.87
Rot. Bonds9

About 1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide

1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 166189984) has the molecular formula C22H24F3N3O3S2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID166189984
Molecular FormulaC22H24F3N3O3S2
Molecular Weight499.58 g/mol
Exact Mass499.12
IUPAC Name1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(SC(C)C(=O)c2c(F)cc(F)cc2F)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H24F3N3O3S2/c1-5-6-9-28-19-8-7-15(33(30,31)27(3)4)12-18(19)26-22(28)32-13(2)21(29)20-16(24)10-14(23)11-17(20)25/h7-8,10-13H,5-6,9H2,1-4H3
InChIKeyOWVPKBCRRPLVEO-UHFFFAOYSA-N
XLogP4.87
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide with MolForge

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Related Compounds

2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one
CID 166337667
1-butyl-N,N-dimethyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]benzimidazole-5-sulfonamide
CID 42947957
2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 42374829
1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 60543594
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 42987416
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(4-fluorophenyl)propanamide
CID 40601283
1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 8926880
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 46815211
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[(2S)-pentan-2-yl]propanamide
CID 34821944
2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 41317992
2-[(2,4-difluorophenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 25342079

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide (CID 166189984) is 1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide is CCCCn1c(SC(C)C(=O)c2c(F)cc(F)cc2F)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is OWVPKBCRRPLVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S2/c1-5-6-9-28-19-8-7-15(33(30,31)27(3)4)12-18(19)26-22(28)32-13(2)21(29)20-16(24)10-14(23)11-17(20)25/h7-8,10-13H,5-6,9H2,1-4H3.
What are the key properties of 1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide?
1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 499.58 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 166189984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).