5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide

C26H27ClN4O2S — CID 11454736

IUPAC5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(/NS(=O)(=O)c1c(C)cc(C)cc1C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C26H27ClN4O2S/c1-17-14-18(2)25(19(3)15-17)34(32,33)30-26(28-4)31-16-23(20-8-6-5-7-9-20)24(29-31)21-10-12-22(27)13-11-21/h5-15,23H,16H2,1-4H3,(H,28,30)
InChIKeyJTASXWYBHGSGFN-UHFFFAOYSA-N
MW495.05 g/mol
LogP5.03
Rot. Bonds4

About 5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 11454736) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID11454736
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC Name5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(/NS(=O)(=O)c1c(C)cc(C)cc1C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C26H27ClN4O2S/c1-17-14-18(2)25(19(3)15-17)34(32,33)30-26(28-4)31-16-23(20-8-6-5-7-9-20)24(29-31)21-10-12-22(27)13-11-21/h5-15,23H,16H2,1-4H3,(H,28,30)
InChIKeyJTASXWYBHGSGFN-UHFFFAOYSA-N
XLogP5.03
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 11454736) is 5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide is C/N=C(/NS(=O)(=O)c1c(C)cc(C)cc1C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is JTASXWYBHGSGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-17-14-18(2)25(19(3)15-17)34(32,33)30-26(28-4)31-16-23(20-8-6-5-7-9-20)24(29-31)21-10-12-22(27)13-11-21/h5-15,23H,16H2,1-4H3,(H,28,30).
What are the key properties of 5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 495.05 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 11454736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).