N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide

C24H27N3O3S2 — CID 46097930

IUPACN,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cccc(C)c1)n2Cc1ccco1
InChIInChI=1S/C24H27N3O3S2/c1-4-26(5-2)32(28,29)21-11-12-23-22(15-21)25-24(27(23)16-20-10-7-13-30-20)31-17-19-9-6-8-18(3)14-19/h6-15H,4-5,16-17H2,1-3H3
InChIKeyJRJTVDRNPDUOGU-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.31
Rot. Bonds9

About N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide

N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide (PubChem CID 46097930) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
PubChem CID46097930
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC NameN,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cccc(C)c1)n2Cc1ccco1
InChIInChI=1S/C24H27N3O3S2/c1-4-26(5-2)32(28,29)21-11-12-23-22(15-21)25-24(27(23)16-20-10-7-13-30-20)31-17-19-9-6-8-18(3)14-19/h6-15H,4-5,16-17H2,1-3H3
InChIKeyJRJTVDRNPDUOGU-UHFFFAOYSA-N
XLogP5.31
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097905
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46098022
[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098009
N,N,1-triethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 17484467
N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097891
2-[(3-cyanophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097856
N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46098001
N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 3948644
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7823587
6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 4550925
N-(furan-2-ylmethyl)-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20891000
2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46098014

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide (CID 46097930) is N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cccc(C)c1)n2Cc1ccco1.
What is the InChIKey of N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The InChIKey is JRJTVDRNPDUOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-4-26(5-2)32(28,29)21-11-12-23-22(15-21)25-24(27(23)16-20-10-7-13-30-20)31-17-19-9-6-8-18(3)14-19/h6-15H,4-5,16-17H2,1-3H3.
What are the key properties of N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide has a molecular weight of 469.63 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 46097930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).