[2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate

C24H29N5O6S — CID 23570423

IUPAC[2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(N4CCC(O)CC4)cc3)cc2[nH]1)N1CCC(O)CC1
InChIInChI=1S/C24H29N5O6S/c30-17-7-11-28(12-8-17)16-1-4-20(5-2-16)36(33,34)35-19-3-6-21-22(15-19)26-23(25-21)27-24(32)29-13-9-18(31)10-14-29/h1-6,15,17-18,30-31H,7-14H2,(H2,25,26,27,32)
InChIKeyQEEYMTGWTIAEDI-UHFFFAOYSA-N
MW515.59 g/mol
LogP2.28
Rot. Bonds5

About [2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate

[2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate (PubChem CID 23570423) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is [2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name[2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
PubChem CID23570423
Molecular FormulaC24H29N5O6S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name[2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(N4CCC(O)CC4)cc3)cc2[nH]1)N1CCC(O)CC1
InChIInChI=1S/C24H29N5O6S/c30-17-7-11-28(12-8-17)16-1-4-20(5-2-16)36(33,34)35-19-3-6-21-22(15-19)26-23(25-21)27-24(32)29-13-9-18(31)10-14-29/h1-6,15,17-18,30-31H,7-14H2,(H2,25,26,27,32)
InChIKeyQEEYMTGWTIAEDI-UHFFFAOYSA-N
XLogP2.28
TPSA148.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 52.28
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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Related Compounds

[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
CID 22147000
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate
CID 22147081
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate
CID 87767680
[2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87767966
[2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87768362
[2-(cyclohexylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87767728
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 12018850
[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 87767918
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
CID 22146996
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate
CID 22146914
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate
CID 87767314
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate
CID 22146847

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate?
The IUPAC name of [2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate (CID 23570423) is [2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate.
What is the SMILES notation for [2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate?
The canonical SMILES for [2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate is O=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(N4CCC(O)CC4)cc3)cc2[nH]1)N1CCC(O)CC1.
What is the InChIKey of [2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate?
The InChIKey is QEEYMTGWTIAEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c30-17-7-11-28(12-8-17)16-1-4-20(5-2-16)36(33,34)35-19-3-6-21-22(15-19)26-23(25-21)27-24(32)29-13-9-18(31)10-14-29/h1-6,15,17-18,30-31H,7-14H2,(H2,25,26,27,32).
What are the key properties of [2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate?
[2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate has a molecular weight of 515.59 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate is sourced from PubChem (CID 23570423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).