N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide

C19H18ClN3O3S2 — CID 4114687

IUPACN-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C19H18ClN3O3S2/c1-12-19(27-17-8-4-15(20)5-9-17)13(2)23(22-12)28(25,26)18-10-6-16(7-11-18)21-14(3)24/h4-11H,1-3H3,(H,21,24)
InChIKeyZBILJGPAYSOLSX-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.50
Rot. Bonds5

About N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide

N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide (PubChem CID 4114687) has the molecular formula C19H18ClN3O3S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide
PubChem CID4114687
Molecular FormulaC19H18ClN3O3S2
Molecular Weight435.96 g/mol
Exact Mass435.05
IUPAC NameN-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C19H18ClN3O3S2/c1-12-19(27-17-8-4-15(20)5-9-17)13(2)23(22-12)28(25,26)18-10-6-16(7-11-18)21-14(3)24/h4-11H,1-3H3,(H,21,24)
InChIKeyZBILJGPAYSOLSX-UHFFFAOYSA-N
XLogP4.50
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide (CID 4114687) is N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide?
The InChIKey is ZBILJGPAYSOLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S2/c1-12-19(27-17-8-4-15(20)5-9-17)13(2)23(22-12)28(25,26)18-10-6-16(7-11-18)21-14(3)24/h4-11H,1-3H3,(H,21,24).
What are the key properties of N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide has a molecular weight of 435.96 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 4114687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).