phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate

C19H23N3O6S2 — CID 30872740

IUPACphenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate
SMILESCCn1c(=O)n(CCS(=O)(=O)Oc2ccccc2)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H23N3O6S2/c1-4-21-17-11-10-16(30(26,27)20(2)3)14-18(17)22(19(21)23)12-13-29(24,25)28-15-8-6-5-7-9-15/h5-11,14H,4,12-13H2,1-3H3
InChIKeyACVGDGVMKHFPFX-UHFFFAOYSA-N
MW453.54 g/mol
LogP1.48
Rot. Bonds8

About phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate

phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate (PubChem CID 30872740) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate
PubChem CID30872740
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Namephenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate
SMILESCCn1c(=O)n(CCS(=O)(=O)Oc2ccccc2)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H23N3O6S2/c1-4-21-17-11-10-16(30(26,27)20(2)3)14-18(17)22(19(21)23)12-13-29(24,25)28-15-8-6-5-7-9-15/h5-11,14H,4,12-13H2,1-3H3
InChIKeyACVGDGVMKHFPFX-UHFFFAOYSA-N
XLogP1.48
TPSA107.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide
CID 47089133
1-ethyl-3-(2-ethylsulfonylethyl)benzimidazol-2-one
CID 115663107
1,3-diethyl-2-oxo-N-phenylbenzimidazole-5-sulfonamide
CID 17252069
3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 42955380
1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide
CID 47024940
phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate
CID 47086958
1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride
CID 82048446
4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 55554248
1-ethyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 55359265
N-[4-(dimethylsulfamoyl)phenyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 24555151
4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-N,N-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 124721436
1,3-diethyl-N-(2-methoxyphenyl)-2-oxobenzimidazole-5-sulfonamide
CID 17252071

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate (CID 30872740) is phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate is CCn1c(=O)n(CCS(=O)(=O)Oc2ccccc2)c2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate?
The InChIKey is ACVGDGVMKHFPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-4-21-17-11-10-16(30(26,27)20(2)3)14-18(17)22(19(21)23)12-13-29(24,25)28-15-8-6-5-7-9-15/h5-11,14H,4,12-13H2,1-3H3.
What are the key properties of phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate?
phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate has a molecular weight of 453.54 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate is sourced from PubChem (CID 30872740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).