4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

C33H31N5O4S — CID 6299602

IUPAC4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C33H31N5O4S/c1-3-21-42-30-17-13-25(14-18-30)32-27(23-38(36-32)29-7-5-4-6-8-29)22-34-35-33(39)26-11-15-28(16-12-26)37-43(40,41)31-19-9-24(2)10-20-31/h4-20,22-23,37H,3,21H2,1-2H3,(H,35,39)/b34-22-
InChIKeyCEVGKAIRFLGOEZ-VQNDASPWSA-N
MW593.71 g/mol
LogP6.20
Rot. Bonds11

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

4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 6299602) has the molecular formula C33H31N5O4S and a molecular weight of 593.71 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
PubChem CID6299602
Molecular FormulaC33H31N5O4S
Molecular Weight593.71 g/mol
Exact Mass593.21
IUPAC Name4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C33H31N5O4S/c1-3-21-42-30-17-13-25(14-18-30)32-27(23-38(36-32)29-7-5-4-6-8-29)22-34-35-33(39)26-11-15-28(16-12-26)37-43(40,41)31-19-9-24(2)10-20-31/h4-20,22-23,37H,3,21H2,1-2H3,(H,35,39)/b34-22-
InChIKeyCEVGKAIRFLGOEZ-VQNDASPWSA-N
XLogP6.20
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 5056805
N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 6270484
4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 45055061
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6288798
3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6249243
4-methyl-N-[2-oxo-2-[(2Z)-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide
CID 6271933
N-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 124587265
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 51061653
N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 124541152
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
1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea
CID 4064501

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (CID 6299602) is 4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is CEVGKAIRFLGOEZ-VQNDASPWSA-N. The full InChI is InChI=1S/C33H31N5O4S/c1-3-21-42-30-17-13-25(14-18-30)32-27(23-38(36-32)29-7-5-4-6-8-29)22-34-35-33(39)26-11-15-28(16-12-26)37-43(40,41)31-19-9-24(2)10-20-31/h4-20,22-23,37H,3,21H2,1-2H3,(H,35,39)/b34-22-.
What are the key properties of 4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 593.71 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 6299602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).