[2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate

C27H28Cl2N6O4S — CID 87123409

IUPAC[2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1
InChIInChI=1S/C27H28Cl2N6O4S/c28-21-7-4-8-22(29)25(21)40(37,38)39-20-9-10-23-24(17-20)32-26(31-23)33-27(36)30-11-12-34-13-15-35(16-14-34)18-19-5-2-1-3-6-19/h1-10,17H,11-16,18H2,(H3,30,31,32,33,36)
InChIKeySQQZYBZSWMAANR-UHFFFAOYSA-N
MW603.53 g/mol
LogP4.58
Rot. Bonds9

About [2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate

[2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate (PubChem CID 87123409) has the molecular formula C27H28Cl2N6O4S and a molecular weight of 603.53 g/mol. Its IUPAC name is [2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
PubChem CID87123409
Molecular FormulaC27H28Cl2N6O4S
Molecular Weight603.53 g/mol
Exact Mass602.13
IUPAC Name[2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1
InChIInChI=1S/C27H28Cl2N6O4S/c28-21-7-4-8-22(29)25(21)40(37,38)39-20-9-10-23-24(17-20)32-26(31-23)33-27(36)30-11-12-34-13-15-35(16-14-34)18-19-5-2-1-3-6-19/h1-10,17H,11-16,18H2,(H3,30,31,32,33,36)
InChIKeySQQZYBZSWMAANR-UHFFFAOYSA-N
XLogP4.58
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.53
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid
CID 87123377
[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate
CID 159644896
[2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
CID 87767268
[2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
CID 87123360
[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
CID 22146880
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate
CID 22146914
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
CID 22147000
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 12018371
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
CID 55696768
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
1-(1H-benzimidazol-2-yl)-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]urea
CID 167881883
[2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
CID 87123372

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
The IUPAC name of [2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate (CID 87123409) is [2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate.
What is the SMILES notation for [2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
The canonical SMILES for [2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate is O=C(NCCN1CCN(Cc2ccccc2)CC1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1.
What is the InChIKey of [2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
The InChIKey is SQQZYBZSWMAANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O4S/c28-21-7-4-8-22(29)25(21)40(37,38)39-20-9-10-23-24(17-20)32-26(31-23)33-27(36)30-11-12-34-13-15-35(16-14-34)18-19-5-2-1-3-6-19/h1-10,17H,11-16,18H2,(H3,30,31,32,33,36).
What are the key properties of [2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
[2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate has a molecular weight of 603.53 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate is sourced from PubChem (CID 87123409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).