4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide

C17H13BrCl2N4O2S — CID 3561771

IUPAC4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=NNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrCl2N4O2S/c1-11-16(17(20)24(22-11)14-4-2-3-13(19)9-14)10-21-23-27(25,26)15-7-5-12(18)6-8-15/h2-10,23H,1H3
InChIKeyCSHXESGEGHGZIR-UHFFFAOYSA-N
MW488.19 g/mol
LogP4.56
Rot. Bonds5

About 4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide

4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 3561771) has the molecular formula C17H13BrCl2N4O2S and a molecular weight of 488.19 g/mol. Its IUPAC name is 4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide
PubChem CID3561771
Molecular FormulaC17H13BrCl2N4O2S
Molecular Weight488.19 g/mol
Exact Mass485.93
IUPAC Name4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=NNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrCl2N4O2S/c1-11-16(17(20)24(22-11)14-4-2-3-13(19)9-14)10-21-23-27(25,26)15-7-5-12(18)6-8-15/h2-10,23H,1H3
InChIKeyCSHXESGEGHGZIR-UHFFFAOYSA-N
XLogP4.56
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.19
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-phenylacetamide
CID 6893285
2-chloro-N-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 6187957
N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 3351053
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
4-bromo-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]benzenesulfonamide
CID 5434258
1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 3881259
(Z)-1-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanimine
CID 7819051
4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 3952335
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 46804600
4-bromo-N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]aniline
CID 126001852
5-chloro-1-(3-chlorophenyl)-3,4-dimethylpyrazole
CID 66021982
N'-[(Z)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 27686221

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 3561771) is 4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=NNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is CSHXESGEGHGZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2N4O2S/c1-11-16(17(20)24(22-11)14-4-2-3-13(19)9-14)10-21-23-27(25,26)15-7-5-12(18)6-8-15/h2-10,23H,1H3.
What are the key properties of 4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 488.19 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 3561771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).