1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide

C22H30N4O4S — CID 47089133

IUPAC1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CN(C)CCOc2cccc(C)c2)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H30N4O4S/c1-6-25-20-11-10-19(31(28,29)23(3)4)15-21(20)26(22(25)27)16-24(5)12-13-30-18-9-7-8-17(2)14-18/h7-11,14-15H,6,12-13,16H2,1-5H3
InChIKeyDRFDZWIVFJXWSU-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.35
Rot. Bonds9

About 1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide

1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide (PubChem CID 47089133) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide
PubChem CID47089133
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CN(C)CCOc2cccc(C)c2)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H30N4O4S/c1-6-25-20-11-10-19(31(28,29)23(3)4)15-21(20)26(22(25)27)16-24(5)12-13-30-18-9-7-8-17(2)14-18/h7-11,14-15H,6,12-13,16H2,1-5H3
InChIKeyDRFDZWIVFJXWSU-UHFFFAOYSA-N
XLogP2.35
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate
CID 30872740
4-cyano-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544504
3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 42955380
N-methyl-N-[2-(3-methylphenoxy)ethyl]butan-1-amine
CID 5262030
N,N-dimethyl-4-[2-[methyl(2-phenoxyethyl)amino]ethoxy]benzenesulfonamide
CID 34689424
1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride
CID 82048446
N-[2-(3,5-dimethylphenoxy)ethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-methylpropanamide
CID 18280557
2,6-dichloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544497
1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide
CID 47024940
4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide
CID 116815366
3-acetyl-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544493
4-[(1R)-1-[methyl-[2-(3-methylphenoxy)ethyl]amino]ethyl]benzenesulfonamide
CID 35887109

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide (CID 47089133) is 1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide is CCn1c(=O)n(CN(C)CCOc2cccc(C)c2)c2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is DRFDZWIVFJXWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-6-25-20-11-10-19(31(28,29)23(3)4)15-21(20)26(22(25)27)16-24(5)12-13-30-18-9-7-8-17(2)14-18/h7-11,14-15H,6,12-13,16H2,1-5H3.
What are the key properties of 1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide?
1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 446.57 g/mol, XLogP of 2.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 47089133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).