N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide

C18H14ClF3N4O2S — CID 3948839

IUPACN-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=NNS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14ClF3N4O2S/c1-12-16(11-23-25-29(27,28)15-8-3-2-4-9-15)17(19)26(24-12)14-7-5-6-13(10-14)18(20,21)22/h2-11,25H,1H3
InChIKeyKGZASHLEEDMUMN-UHFFFAOYSA-N
MW442.85 g/mol
LogP4.17
Rot. Bonds5

About N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide

N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 3948839) has the molecular formula C18H14ClF3N4O2S and a molecular weight of 442.85 g/mol. Its IUPAC name is N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide
PubChem CID3948839
Molecular FormulaC18H14ClF3N4O2S
Molecular Weight442.85 g/mol
Exact Mass442.05
IUPAC NameN-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=NNS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14ClF3N4O2S/c1-12-16(11-23-25-29(27,28)15-8-3-2-4-9-15)17(19)26(24-12)14-7-5-6-13(10-14)18(20,21)22/h2-11,25H,1H3
InChIKeyKGZASHLEEDMUMN-UHFFFAOYSA-N
XLogP4.17
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 3948839) is N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C=NNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is KGZASHLEEDMUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2S/c1-12-16(11-23-25-29(27,28)15-8-3-2-4-9-15)17(19)26(24-12)14-7-5-6-13(10-14)18(20,21)22/h2-11,25H,1H3.
What are the key properties of N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide?
N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 442.85 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 3948839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).