1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide

C21H27N3O3S2 — CID 112812810

IUPAC1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CSCc2cc(C)ccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H27N3O3S2/c1-6-24-19-9-8-17(29(25,26)23(3)4)12-18(19)22-21(24)14-28-13-16-11-15(2)7-10-20(16)27-5/h7-12H,6,13-14H2,1-5H3
InChIKeySYPMWYTTZWUJPE-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.06
Rot. Bonds8

About 1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide

1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 112812810) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID112812810
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CSCc2cc(C)ccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H27N3O3S2/c1-6-24-19-9-8-17(29(25,26)23(3)4)12-18(19)22-21(24)14-28-13-16-11-15(2)7-10-20(16)27-5/h7-12H,6,13-14H2,1-5H3
InChIKeySYPMWYTTZWUJPE-UHFFFAOYSA-N
XLogP4.06
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 7599106
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 16610611
N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl N,N-diethylcarbamodithioate
CID 8818959
1-ethyl-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 40718282
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
2-[(2,6-dichlorophenoxy)methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 24684736
N-butan-2-yl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 75807833
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4820977
N-(4-chloro-2-methoxy-5-methylphenyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 30250105
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl pyridine-2-carboxylate
CID 18193380

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide (CID 112812810) is 1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide is CCn1c(CSCc2cc(C)ccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is SYPMWYTTZWUJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-6-24-19-9-8-17(29(25,26)23(3)4)12-18(19)22-21(24)14-28-13-16-11-15(2)7-10-20(16)27-5/h7-12H,6,13-14H2,1-5H3.
What are the key properties of 1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide?
1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 433.60 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 112812810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).