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

C30H30N4O6S — CID 142737965

IUPAC[4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(methylcarbamoyl)benzenesulfonate
SMILESCNC(=O)c1cccc(S(=O)(=O)Oc2ccc(-c3cncn3C3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1
InChIInChI=1S/C30H30N4O6S/c1-31-29(35)23-4-3-5-27(18-23)41(37,38)40-26-12-6-21(7-13-26)28-19-32-20-34(28)24-14-16-33(17-15-24)30(36)22-8-10-25(39-2)11-9-22/h3-13,18-20,24H,14-17H2,1-2H3,(H,31,35)
InChIKeyXMKYVFVLJHLVHU-UHFFFAOYSA-N
MW574.66 g/mol
LogP4.16
Rot. Bonds8

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

[4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(methylcarbamoyl)benzenesulfonate (PubChem CID 142737965) has the molecular formula C30H30N4O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(methylcarbamoyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(methylcarbamoyl)benzenesulfonate
PubChem CID142737965
Molecular FormulaC30H30N4O6S
Molecular Weight574.66 g/mol
Exact Mass574.19
IUPAC Name[4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(methylcarbamoyl)benzenesulfonate
SMILESCNC(=O)c1cccc(S(=O)(=O)Oc2ccc(-c3cncn3C3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1
InChIInChI=1S/C30H30N4O6S/c1-31-29(35)23-4-3-5-27(18-23)41(37,38)40-26-12-6-21(7-13-26)28-19-32-20-34(28)24-14-16-33(17-15-24)30(36)22-8-10-25(39-2)11-9-22/h3-13,18-20,24H,14-17H2,1-2H3,(H,31,35)
InChIKeyXMKYVFVLJHLVHU-UHFFFAOYSA-N
XLogP4.16
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 54.16
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-(methylcarbamoyl)benzenesulfonate?
The IUPAC name of [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(methylcarbamoyl)benzenesulfonate (CID 142737965) is [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(methylcarbamoyl)benzenesulfonate.
What is the SMILES notation for [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(methylcarbamoyl)benzenesulfonate?
The canonical SMILES for [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(methylcarbamoyl)benzenesulfonate is CNC(=O)c1cccc(S(=O)(=O)Oc2ccc(-c3cncn3C3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1.
What is the InChIKey of [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(methylcarbamoyl)benzenesulfonate?
The InChIKey is XMKYVFVLJHLVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6S/c1-31-29(35)23-4-3-5-27(18-23)41(37,38)40-26-12-6-21(7-13-26)28-19-32-20-34(28)24-14-16-33(17-15-24)30(36)22-8-10-25(39-2)11-9-22/h3-13,18-20,24H,14-17H2,1-2H3,(H,31,35).
What are the key properties of [4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(methylcarbamoyl)benzenesulfonate?
[4-[3-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] 3-(methylcarbamoyl)benzenesulfonate has a molecular weight of 574.66 g/mol, XLogP of 4.16, 8 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-(methylcarbamoyl)benzenesulfonate is sourced from PubChem (CID 142737965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).