4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide

C29H23ClN4O3S — CID 4086159

IUPAC4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESO=S(=O)(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H23ClN4O3S/c30-25-13-17-28(18-14-25)38(35,36)33-31-19-24-20-34(26-9-5-2-6-10-26)32-29(24)23-11-15-27(16-12-23)37-21-22-7-3-1-4-8-22/h1-20,33H,21H2
InChIKeySJHTULIAQGCSPE-UHFFFAOYSA-N
MW543.05 g/mol
LogP6.08
Rot. Bonds9

About 4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide

4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 4086159) has the molecular formula C29H23ClN4O3S and a molecular weight of 543.05 g/mol. Its IUPAC name is 4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide
PubChem CID4086159
Molecular FormulaC29H23ClN4O3S
Molecular Weight543.05 g/mol
Exact Mass542.12
IUPAC Name4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESO=S(=O)(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C29H23ClN4O3S/c30-25-13-17-28(18-14-25)38(35,36)33-31-19-24-20-34(26-9-5-2-6-10-26)32-29(24)23-11-15-27(16-12-23)37-21-22-7-3-1-4-8-22/h1-20,33H,21H2
InChIKeySJHTULIAQGCSPE-UHFFFAOYSA-N
XLogP6.08
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.05
LogP ≤ 56.08
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

3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 3280646
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1360492
N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6896191
2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4232503
N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 6899688
2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 3264542
2-(4-phenylmethoxyphenoxy)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 6309317
4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955
3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6022091
(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 22529315
4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 51061156
N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanimine
CID 2318060

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 4086159) is 4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide is O=S(=O)(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is SJHTULIAQGCSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O3S/c30-25-13-17-28(18-14-25)38(35,36)33-31-19-24-20-34(26-9-5-2-6-10-26)32-29(24)23-11-15-27(16-12-23)37-21-22-7-3-1-4-8-22/h1-20,33H,21H2.
What are the key properties of 4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide?
4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 543.05 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 4086159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).