N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide

C31H27N5O3S — CID 6270484

IUPACN-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C31H27N5O3S/c1-22-8-12-24(13-9-22)30-26(21-36(34-30)28-6-4-3-5-7-28)20-32-33-31(37)25-14-16-27(17-15-25)35-40(38,39)29-18-10-23(2)11-19-29/h3-21,35H,1-2H3,(H,33,37)/b32-20-
InChIKeyZQNVDYITTJOEQR-RGXNXFOYSA-N
MW549.66 g/mol
LogP5.72
Rot. Bonds8

About N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide

N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 6270484) has the molecular formula C31H27N5O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID6270484
Molecular FormulaC31H27N5O3S
Molecular Weight549.66 g/mol
Exact Mass549.18
IUPAC NameN-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C31H27N5O3S/c1-22-8-12-24(13-9-22)30-26(21-36(34-30)28-6-4-3-5-7-28)20-32-33-31(37)25-14-16-27(17-15-25)35-40(38,39)29-18-10-23(2)11-19-29/h3-21,35H,1-2H3,(H,33,37)/b32-20-
InChIKeyZQNVDYITTJOEQR-RGXNXFOYSA-N
XLogP5.72
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6299602
N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 124587265
4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 5056805
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6024301
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1360492
N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6896191
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 135606823
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 6270484) is N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is ZQNVDYITTJOEQR-RGXNXFOYSA-N. The full InChI is InChI=1S/C31H27N5O3S/c1-22-8-12-24(13-9-22)30-26(21-36(34-30)28-6-4-3-5-7-28)20-32-33-31(37)25-14-16-27(17-15-25)35-40(38,39)29-18-10-23(2)11-19-29/h3-21,35H,1-2H3,(H,33,37)/b32-20-.
What are the key properties of N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide?
N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 549.66 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 6270484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).