4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide

C24H26N4O4S2 — CID 1168577

IUPAC4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2nc3ccccc3n2C)cc1
InChIInChI=1S/C24H26N4O4S2/c1-3-28(18-19-9-5-4-6-10-19)34(31,32)21-15-13-20(14-16-21)33(29,30)25-17-24-26-22-11-7-8-12-23(22)27(24)2/h4-16,25H,3,17-18H2,1-2H3
InChIKeyYYDILVRFJQKCET-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.26
Rot. Bonds9

About 4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide

4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide (PubChem CID 1168577) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide
PubChem CID1168577
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Name4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2nc3ccccc3n2C)cc1
InChIInChI=1S/C24H26N4O4S2/c1-3-28(18-19-9-5-4-6-10-19)34(31,32)21-15-13-20(14-16-21)33(29,30)25-17-24-26-22-11-7-8-12-23(22)27(24)2/h4-16,25H,3,17-18H2,1-2H3
InChIKeyYYDILVRFJQKCET-UHFFFAOYSA-N
XLogP3.26
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide with MolForge

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Related Compounds

4-ethyl-N-[(1-methylbenzimidazol-2-yl)methyl]benzenesulfonamide
CID 18197789
N-[(1-methylbenzimidazol-2-yl)methyl]methanesulfonamide
CID 110712040
2-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]benzenesulfonamide
CID 78809665
N-[(1-methylbenzimidazol-2-yl)methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 78809678
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
2,6-difluoro-N-[(1-methylbenzimidazol-2-yl)methyl]benzenesulfonamide
CID 78809672
N-[(1-methylbenzimidazol-2-yl)methyl]-1-propan-2-ylpyrazole-4-sulfonamide
CID 71688305
N,N-dimethyl-3-[(1-methylbenzimidazol-2-yl)methylsulfamoyl]benzamide
CID 74238376
3-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 55689465
1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide
CID 1167043
3-(benzylsulfamoyl)-4-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17480323
N-benzyl-N-ethyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 6622150

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide (CID 1168577) is 4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2nc3ccccc3n2C)cc1.
What is the InChIKey of 4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide?
The InChIKey is YYDILVRFJQKCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-3-28(18-19-9-5-4-6-10-19)34(31,32)21-15-13-20(14-16-21)33(29,30)25-17-24-26-22-11-7-8-12-23(22)27(24)2/h4-16,25H,3,17-18H2,1-2H3.
What are the key properties of 4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide?
4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide has a molecular weight of 498.63 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-4-N-ethyl-1-N-[(1-methylbenzimidazol-2-yl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 1168577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).