[2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate

C21H16Cl2N4O4S — CID 87123396

IUPAC[2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
SMILESO=C(NCc1ccccc1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1
InChIInChI=1S/C21H16Cl2N4O4S/c22-15-7-4-8-16(23)19(15)32(29,30)31-14-9-10-17-18(11-14)26-20(25-17)27-21(28)24-12-13-5-2-1-3-6-13/h1-11H,12H2,(H3,24,25,26,27,28)
InChIKeyZLQPKWBZIIGJNY-UHFFFAOYSA-N
MW491.36 g/mol
LogP4.96
Rot. Bonds6

About [2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate

[2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate (PubChem CID 87123396) has the molecular formula C21H16Cl2N4O4S and a molecular weight of 491.36 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
PubChem CID87123396
Molecular FormulaC21H16Cl2N4O4S
Molecular Weight491.36 g/mol
Exact Mass490.03
IUPAC Name[2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
SMILESO=C(NCc1ccccc1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1
InChIInChI=1S/C21H16Cl2N4O4S/c22-15-7-4-8-16(23)19(15)32(29,30)31-14-9-10-17-18(11-14)26-20(25-17)27-21(28)24-12-13-5-2-1-3-6-13/h1-11H,12H2,(H3,24,25,26,27,28)
InChIKeyZLQPKWBZIIGJNY-UHFFFAOYSA-N
XLogP4.96
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 87123409
4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid
CID 87123377
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 86622294
[2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate
CID 87768684
[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate
CID 159644896
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate
CID 22147004
1-[(2-methoxyphenyl)methyl]-3-[6-[[2-[(2-methoxyphenyl)methylcarbamoylamino]-3H-benzimidazol-5-yl]oxy]-1H-benzimidazol-2-yl]urea
CID 142774094
[2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate
CID 87767242
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate
CID 88844156
1-[6-(3-ethylphenoxy)-1H-benzimidazol-2-yl]-3-methylurea
CID 118709938
1-[6-[(2-chlorophenyl)methylsulfamoyl]-1H-benzimidazol-2-yl]-3-(2-hydroxyethyl)urea
CID 71569571
1-(2-methylpropyl)-3-[6-[[2-(2-methylpropylcarbamoylamino)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazol-2-yl]urea
CID 142774089

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
The IUPAC name of [2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate (CID 87123396) is [2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
The canonical SMILES for [2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate is O=C(NCc1ccccc1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1.
What is the InChIKey of [2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
The InChIKey is ZLQPKWBZIIGJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O4S/c22-15-7-4-8-16(23)19(15)32(29,30)31-14-9-10-17-18(11-14)26-20(25-17)27-21(28)24-12-13-5-2-1-3-6-13/h1-11H,12H2,(H3,24,25,26,27,28).
What are the key properties of [2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
[2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate has a molecular weight of 491.36 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate is sourced from PubChem (CID 87123396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).