N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide

C28H28ClN5O3S — CID 6905700

IUPACN-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C/c3c(C)nn(Cc4ccccc4)c3Cl)cc2)cc1
InChIInChI=1S/C28H28ClN5O3S/c1-20-9-15-25(16-10-20)38(36,37)33(3)18-23-11-13-24(14-12-23)28(35)31-30-17-26-21(2)32-34(27(26)29)19-22-7-5-4-6-8-22/h4-17H,18-19H2,1-3H3,(H,31,35)/b30-17+
InChIKeySCBADDHLNAQTBE-OCSSWDANSA-N
MW550.08 g/mol
LogP4.79
Rot. Bonds9

About N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide

N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide (PubChem CID 6905700) has the molecular formula C28H28ClN5O3S and a molecular weight of 550.08 g/mol. Its IUPAC name is N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
PubChem CID6905700
Molecular FormulaC28H28ClN5O3S
Molecular Weight550.08 g/mol
Exact Mass549.16
IUPAC NameN-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C/c3c(C)nn(Cc4ccccc4)c3Cl)cc2)cc1
InChIInChI=1S/C28H28ClN5O3S/c1-20-9-15-25(16-10-20)38(36,37)33(3)18-23-11-13-24(14-12-23)28(35)31-30-17-26-21(2)32-34(27(26)29)19-22-7-5-4-6-8-22/h4-17H,18-19H2,1-3H3,(H,31,35)/b30-17+
InChIKeySCBADDHLNAQTBE-OCSSWDANSA-N
XLogP4.79
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.08
LogP ≤ 54.79
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

N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide
CID 3947692
3-chloro-N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]benzamide
CID 9174909
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2654622
N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179636
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 5151953
N-[(4-acetamidophenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 4000215
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 2391197
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 8518628
N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026544
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide (CID 6905700) is N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide is Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C/c3c(C)nn(Cc4ccccc4)c3Cl)cc2)cc1.
What is the InChIKey of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The InChIKey is SCBADDHLNAQTBE-OCSSWDANSA-N. The full InChI is InChI=1S/C28H28ClN5O3S/c1-20-9-15-25(16-10-20)38(36,37)33(3)18-23-11-13-24(14-12-23)28(35)31-30-17-26-21(2)32-34(27(26)29)19-22-7-5-4-6-8-22/h4-17H,18-19H2,1-3H3,(H,31,35)/b30-17+.
What are the key properties of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide has a molecular weight of 550.08 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 6905700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).