[4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate

C32H32N4O6S — CID 142737905

IUPAC[4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate
SMILESCOc1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc(C(=O)NC5CC5)c4)cc3)CC2)cc1
InChIInChI=1S/C32H32N4O6S/c1-41-27-11-7-23(8-12-27)32(38)35-17-15-26(16-18-35)36-21-33-20-30(36)22-5-13-28(14-6-22)42-43(39,40)29-4-2-3-24(19-29)31(37)34-25-9-10-25/h2-8,11-14,19-21,25-26H,9-10,15-18H2,1H3,(H,34,37)
InChIKeyZOANJVVKFCNXLB-UHFFFAOYSA-N
MW600.70 g/mol
LogP4.70
Rot. Bonds9

About [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate

[4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate (PubChem CID 142737905) has the molecular formula C32H32N4O6S and a molecular weight of 600.70 g/mol. Its IUPAC name is [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate
PubChem CID142737905
Molecular FormulaC32H32N4O6S
Molecular Weight600.70 g/mol
Exact Mass600.20
IUPAC Name[4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate
SMILESCOc1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc(C(=O)NC5CC5)c4)cc3)CC2)cc1
InChIInChI=1S/C32H32N4O6S/c1-41-27-11-7-23(8-12-27)32(38)35-17-15-26(16-18-35)36-21-33-20-30(36)22-5-13-28(14-6-22)42-43(39,40)29-4-2-3-24(19-29)31(37)34-25-9-10-25/h2-8,11-14,19-21,25-26H,9-10,15-18H2,1H3,(H,34,37)
InChIKeyZOANJVVKFCNXLB-UHFFFAOYSA-N
XLogP4.70
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 54.70
H-Bond Donors ≤ 51
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 [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate?
The IUPAC name of [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate (CID 142737905) is [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate.
What is the SMILES notation for [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate?
The canonical SMILES for [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate is COc1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc(C(=O)NC5CC5)c4)cc3)CC2)cc1.
What is the InChIKey of [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate?
The InChIKey is ZOANJVVKFCNXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O6S/c1-41-27-11-7-23(8-12-27)32(38)35-17-15-26(16-18-35)36-21-33-20-30(36)22-5-13-28(14-6-22)42-43(39,40)29-4-2-3-24(19-29)31(37)34-25-9-10-25/h2-8,11-14,19-21,25-26H,9-10,15-18H2,1H3,(H,34,37).
What are the key properties of [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate?
[4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate has a molecular weight of 600.70 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate is sourced from PubChem (CID 142737905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).