(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide

C24H21N5O5S — CID 155527948

IUPAC(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc1)C2=O
InChIInChI=1S/C24H21N5O5S/c25-23(31)19-4-1-3-18-21(30)20(34-22(18)19)15-16-5-7-17(8-6-16)35(32,33)29-13-11-28(12-14-29)24-26-9-2-10-27-24/h1-10,15H,11-14H2,(H2,25,31)/b20-15-
InChIKeyJUVXHZWXALRTRY-HKWRFOASSA-N
MW491.53 g/mol
LogP1.70
Rot. Bonds5

About (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide

(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide (PubChem CID 155527948) has the molecular formula C24H21N5O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide
PubChem CID155527948
Molecular FormulaC24H21N5O5S
Molecular Weight491.53 g/mol
Exact Mass491.13
IUPAC Name(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc1)C2=O
InChIInChI=1S/C24H21N5O5S/c25-23(31)19-4-1-3-18-21(30)20(34-22(18)19)15-16-5-7-17(8-6-16)35(32,33)29-13-11-28(12-14-29)24-26-9-2-10-27-24/h1-10,15H,11-14H2,(H2,25,31)/b20-15-
InChIKeyJUVXHZWXALRTRY-HKWRFOASSA-N
XLogP1.70
TPSA135.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6,8-dimethyl-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-4-oxo-4H-chromene-2-carboxamide
CID 1969137
1-[5-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-phenyl)-benzofuran-2-yl]-ethanone
CID 44353870
(2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155512592
(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155514140
(2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155517403
(2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155523123
(2Z)-2-[[4-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155526203
(2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155536588
(2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155560098
(2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155565373
(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155568616
6-methyl-4-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4H-chromene-2-carboxamide
CID 4898571

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide (CID 155527948) is (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc1)C2=O.
What is the InChIKey of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide?
The InChIKey is JUVXHZWXALRTRY-HKWRFOASSA-N. The full InChI is InChI=1S/C24H21N5O5S/c25-23(31)19-4-1-3-18-21(30)20(34-22(18)19)15-16-5-7-17(8-6-16)35(32,33)29-13-11-28(12-14-29)24-26-9-2-10-27-24/h1-10,15H,11-14H2,(H2,25,31)/b20-15-.
What are the key properties of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide?
(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155527948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).