benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride

C23H22Cl2N4O2S — CID 87669089

IUPACbenzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride
SMILESCN(C=[NH+]S(=O)(=O)c1ccccc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.[Cl-]
InChIInChI=1S/C23H21ClN4O2S.ClH/c1-27(17-25-31(29,30)21-10-6-3-7-11-21)28-16-22(18-8-4-2-5-9-18)23(26-28)19-12-14-20(24)15-13-19;/h2-15,17,22H,16H2,1H3;1H
InChIKeySLVIYPRVVCGEIS-UHFFFAOYSA-N
MW489.43 g/mol
LogP-0.51
Rot. Bonds6

About benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride

benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride (PubChem CID 87669089) has the molecular formula C23H22Cl2N4O2S and a molecular weight of 489.43 g/mol. Its IUPAC name is benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride.

Molecular Properties

Compound Namebenzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride
PubChem CID87669089
Molecular FormulaC23H22Cl2N4O2S
Molecular Weight489.43 g/mol
Exact Mass488.08
IUPAC Namebenzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride
SMILESCN(C=[NH+]S(=O)(=O)c1ccccc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.[Cl-]
InChIInChI=1S/C23H21ClN4O2S.ClH/c1-27(17-25-31(29,30)21-10-6-3-7-11-21)28-16-22(18-8-4-2-5-9-18)23(26-28)19-12-14-20(24)15-13-19;/h2-15,17,22H,16H2,1H3;1H
InChIKeySLVIYPRVVCGEIS-UHFFFAOYSA-N
XLogP-0.51
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 5-0.51
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 benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride?
The IUPAC name of benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride (CID 87669089) is benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride.
What is the SMILES notation for benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride?
The canonical SMILES for benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride is CN(C=[NH+]S(=O)(=O)c1ccccc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.[Cl-].
What is the InChIKey of benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride?
The InChIKey is SLVIYPRVVCGEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S.ClH/c1-27(17-25-31(29,30)21-10-6-3-7-11-21)28-16-22(18-8-4-2-5-9-18)23(26-28)19-12-14-20(24)15-13-19;/h2-15,17,22H,16H2,1H3;1H.
What are the key properties of benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride?
benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride has a molecular weight of 489.43 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride is sourced from PubChem (CID 87669089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).