N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide

C22H24ClN5O3S — CID 2094492

IUPACN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NN=Cc2c(C)nn(-c3ccccc3)c2Cl)c1
InChIInChI=1S/C22H24ClN5O3S/c1-4-27(5-2)32(30,31)19-13-9-10-17(14-19)22(29)25-24-15-20-16(3)26-28(21(20)23)18-11-7-6-8-12-18/h6-15H,4-5H2,1-3H3,(H,25,29)
InChIKeyRCPKWBHZMPPWCI-UHFFFAOYSA-N
MW473.99 g/mol
LogP3.63
Rot. Bonds8

About N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide

N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide (PubChem CID 2094492) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide
PubChem CID2094492
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC NameN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NN=Cc2c(C)nn(-c3ccccc3)c2Cl)c1
InChIInChI=1S/C22H24ClN5O3S/c1-4-27(5-2)32(30,31)19-13-9-10-17(14-19)22(29)25-24-15-20-16(3)26-28(21(20)23)18-11-7-6-8-12-18/h6-15H,4-5H2,1-3H3,(H,25,29)
InChIKeyRCPKWBHZMPPWCI-UHFFFAOYSA-N
XLogP3.63
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 53.63
H-Bond Donors ≤ 51
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-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-ethoxybenzamide
CID 9215095
6-[2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-N,N-diethylpyridine-3-sulfonamide
CID 3299121
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 46803829
N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 3351053
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6070242
N-[2-[2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 5023705
2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 6187957
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 920401
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025931

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide (CID 2094492) is N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NN=Cc2c(C)nn(-c3ccccc3)c2Cl)c1.
What is the InChIKey of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide?
The InChIKey is RCPKWBHZMPPWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-4-27(5-2)32(30,31)19-13-9-10-17(14-19)22(29)25-24-15-20-16(3)26-28(21(20)23)18-11-7-6-8-12-18/h6-15H,4-5H2,1-3H3,(H,25,29).
What are the key properties of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide?
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide has a molecular weight of 473.99 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 2094492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).