5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one

C27H35Cl2N3O3S — CID 54448211

IUPAC5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(Nc2cc(=O)n(-c3ccc(Cl)cc3)[nH]2)c(Cl)c1
InChIInChI=1S/C27H35Cl2N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-36(34,35)23-16-17-25(24(29)19-23)30-26-20-27(33)32(31-26)22-14-12-21(28)13-15-22/h12-17,19-20,30-31H,2-11,18H2,1H3
InChIKeyWTBLHGBTJXMALQ-UHFFFAOYSA-N
MW552.57 g/mol
LogP7.91
Rot. Bonds15

About 5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one

5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one (PubChem CID 54448211) has the molecular formula C27H35Cl2N3O3S and a molecular weight of 552.57 g/mol. Its IUPAC name is 5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one
PubChem CID54448211
Molecular FormulaC27H35Cl2N3O3S
Molecular Weight552.57 g/mol
Exact Mass551.18
IUPAC Name5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc(Nc2cc(=O)n(-c3ccc(Cl)cc3)[nH]2)c(Cl)c1
InChIInChI=1S/C27H35Cl2N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-36(34,35)23-16-17-25(24(29)19-23)30-26-20-27(33)32(31-26)22-14-12-21(28)13-15-22/h12-17,19-20,30-31H,2-11,18H2,1H3
InChIKeyWTBLHGBTJXMALQ-UHFFFAOYSA-N
XLogP7.91
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 54373489
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
N-(2,4-dichlorophenyl)butane-1-sulfonamide
CID 110757016
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
4-[5-(butylcarbamoylamino)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid;N,N-diethylethanamine
CID 86736833
5-(4-chlorophenyl)sulfonylpentan-1-amine
CID 22617016
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide
CID 20821002
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate
CID 54141198
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one (CID 54448211) is 5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one is CCCCCCCCCCCCS(=O)(=O)c1ccc(Nc2cc(=O)n(-c3ccc(Cl)cc3)[nH]2)c(Cl)c1.
What is the InChIKey of 5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one?
The InChIKey is WTBLHGBTJXMALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-36(34,35)23-16-17-25(24(29)19-23)30-26-20-27(33)32(31-26)22-14-12-21(28)13-15-22/h12-17,19-20,30-31H,2-11,18H2,1H3.
What are the key properties of 5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one?
5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one has a molecular weight of 552.57 g/mol, XLogP of 7.91, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-dodecylsulfonylanilino)-2-(4-chlorophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 54448211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).