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

C27H37N7O5S — CID 22146880

IUPAC[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCN4CCCCC4)cc3)cc2[nH]1
InChIInChI=1S/C27H37N7O5S/c35-27(29-11-15-34-16-18-38-19-17-34)32-26-30-24-9-6-22(20-25(24)31-26)39-40(36,37)23-7-4-21(5-8-23)28-10-14-33-12-2-1-3-13-33/h4-9,20,28H,1-3,10-19H2,(H3,29,30,31,32,35)
InChIKeyMDYZGPLKERYXHA-UHFFFAOYSA-N
MW571.70 g/mol
LogP2.68
Rot. Bonds11

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

[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate (PubChem CID 22146880) has the molecular formula C27H37N7O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
PubChem CID22146880
Molecular FormulaC27H37N7O5S
Molecular Weight571.70 g/mol
Exact Mass571.26
IUPAC Name[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCN4CCCCC4)cc3)cc2[nH]1
InChIInChI=1S/C27H37N7O5S/c35-27(29-11-15-34-16-18-38-19-17-34)32-26-30-24-9-6-22(20-25(24)31-26)39-40(36,37)23-7-4-21(5-8-23)28-10-14-33-12-2-1-3-13-33/h4-9,20,28H,1-3,10-19H2,(H3,29,30,31,32,35)
InChIKeyMDYZGPLKERYXHA-UHFFFAOYSA-N
XLogP2.68
TPSA140.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
CID 87767268
[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate
CID 159644896
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate
CID 22146914
[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate
CID 87767910
[2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate
CID 87768684
[2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 87123409
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
CID 22147000
[6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid
CID 141064838
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
CID 12018856
[2-(cyclohexylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87767728
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
2-ethyl-N-(2-morpholin-4-ylethyl)-3H-benzimidazol-5-amine
CID 96680191

Frequently Asked Questions

What is the IUPAC name of [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate?
The IUPAC name of [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate (CID 22146880) is [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate.
What is the SMILES notation for [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate?
The canonical SMILES for [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate is O=C(NCCN1CCOCC1)Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCN4CCCCC4)cc3)cc2[nH]1.
What is the InChIKey of [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate?
The InChIKey is MDYZGPLKERYXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O5S/c35-27(29-11-15-34-16-18-38-19-17-34)32-26-30-24-9-6-22(20-25(24)31-26)39-40(36,37)23-7-4-21(5-8-23)28-10-14-33-12-2-1-3-13-33/h4-9,20,28H,1-3,10-19H2,(H3,29,30,31,32,35).
What are the key properties of [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate?
[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate has a molecular weight of 571.70 g/mol, XLogP of 2.68, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate is sourced from PubChem (CID 22146880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).