[2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate

C28H39N7O4S — CID 87767268

IUPAC[2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
SMILESO=C(NCCN1CCCCC1)Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCN4CCCCC4)cc3)cc2[nH]1
InChIInChI=1S/C28H39N7O4S/c36-28(30-14-20-35-17-5-2-6-18-35)33-27-31-25-12-9-23(21-26(25)32-27)39-40(37,38)24-10-7-22(8-11-24)29-13-19-34-15-3-1-4-16-34/h7-12,21,29H,1-6,13-20H2,(H3,30,31,32,33,36)
InChIKeyJOAVPCVZBQMUTA-UHFFFAOYSA-N
MW569.73 g/mol
LogP3.84
Rot. Bonds11

About [2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate

[2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate (PubChem CID 87767268) has the molecular formula C28H39N7O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is [2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
PubChem CID87767268
Molecular FormulaC28H39N7O4S
Molecular Weight569.73 g/mol
Exact Mass569.28
IUPAC Name[2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
SMILESO=C(NCCN1CCCCC1)Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCN4CCCCC4)cc3)cc2[nH]1
InChIInChI=1S/C28H39N7O4S/c36-28(30-14-20-35-17-5-2-6-18-35)33-27-31-25-12-9-23(21-26(25)32-27)39-40(37,38)24-10-7-22(8-11-24)29-13-19-34-15-3-1-4-16-34/h7-12,21,29H,1-6,13-20H2,(H3,30,31,32,33,36)
InChIKeyJOAVPCVZBQMUTA-UHFFFAOYSA-N
XLogP3.84
TPSA131.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate?
The IUPAC name of [2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate (CID 87767268) is [2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate.
What is the SMILES notation for [2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate?
The canonical SMILES for [2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate is O=C(NCCN1CCCCC1)Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCN4CCCCC4)cc3)cc2[nH]1.
What is the InChIKey of [2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate?
The InChIKey is JOAVPCVZBQMUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O4S/c36-28(30-14-20-35-17-5-2-6-18-35)33-27-31-25-12-9-23(21-26(25)32-27)39-40(37,38)24-10-7-22(8-11-24)29-13-19-34-15-3-1-4-16-34/h7-12,21,29H,1-6,13-20H2,(H3,30,31,32,33,36).
What are the key properties of [2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate?
[2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate has a molecular weight of 569.73 g/mol, XLogP of 3.84, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate is sourced from PubChem (CID 87767268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).