N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide

C26H23ClFN5O4S — CID 2543732

IUPACN-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=Cc2c(C)nn(Cc3ccc(F)cc3)c2Cl)c1
InChIInChI=1S/C26H23ClFN5O4S/c1-17-22(25(27)33(31-17)16-18-10-12-20(28)13-11-18)15-29-30-26(34)19-6-5-7-21(14-19)38(35,36)32-23-8-3-4-9-24(23)37-2/h3-15,32H,16H2,1-2H3,(H,30,34)
InChIKeyYFODSLCSELKJKM-UHFFFAOYSA-N
MW556.02 g/mol
LogP4.61
Rot. Bonds9

About N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide

N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 2543732) has the molecular formula C26H23ClFN5O4S and a molecular weight of 556.02 g/mol. Its IUPAC name is N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
PubChem CID2543732
Molecular FormulaC26H23ClFN5O4S
Molecular Weight556.02 g/mol
Exact Mass555.11
IUPAC NameN-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=Cc2c(C)nn(Cc3ccc(F)cc3)c2Cl)c1
InChIInChI=1S/C26H23ClFN5O4S/c1-17-22(25(27)33(31-17)16-18-10-12-20(28)13-11-18)15-29-30-26(34)19-6-5-7-21(14-19)38(35,36)32-23-8-3-4-9-24(23)37-2/h3-15,32H,16H2,1-2H3,(H,30,34)
InChIKeyYFODSLCSELKJKM-UHFFFAOYSA-N
XLogP4.61
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.02
LogP ≤ 54.61
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

N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601
3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide
CID 3256527
N-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-fluorobenzamide
CID 9235281
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide
CID 6892777
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2635605
N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
CID 46804651
2-[2-[[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2325253
N-[(Z)-furan-2-ylmethylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 7612588
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 5151953
3-[(2-chlorophenyl)sulfamoyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 2327297
N'-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]oxamide
CID 2635604
N-[(E)-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 42995979

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide (CID 2543732) is N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide is COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=Cc2c(C)nn(Cc3ccc(F)cc3)c2Cl)c1.
What is the InChIKey of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide?
The InChIKey is YFODSLCSELKJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O4S/c1-17-22(25(27)33(31-17)16-18-10-12-20(28)13-11-18)15-29-30-26(34)19-6-5-7-21(14-19)38(35,36)32-23-8-3-4-9-24(23)37-2/h3-15,32H,16H2,1-2H3,(H,30,34).
What are the key properties of N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide?
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 556.02 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[(2-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 2543732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).