2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C27H26ClFN4O6S — CID 43899596

IUPAC2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C27H26ClFN4O6S/c1-17-26(27(35)33(31(17)2)18-8-6-5-7-9-18)30-25(34)16-32(19-10-12-22(29)21(28)14-19)40(36,37)20-11-13-23(38-3)24(15-20)39-4/h5-15H,16H2,1-4H3,(H,30,34)
InChIKeyBUNCFECEWDSRKJ-UHFFFAOYSA-N
MW589.05 g/mol
LogP4.13
Rot. Bonds9

About 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 43899596) has the molecular formula C27H26ClFN4O6S and a molecular weight of 589.05 g/mol. Its IUPAC name is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID43899596
Molecular FormulaC27H26ClFN4O6S
Molecular Weight589.05 g/mol
Exact Mass588.12
IUPAC Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C27H26ClFN4O6S/c1-17-26(27(35)33(31(17)2)18-8-6-5-7-9-18)30-25(34)16-32(19-10-12-22(29)21(28)14-19)40(36,37)20-11-13-23(38-3)24(15-20)39-4/h5-15H,16H2,1-4H3,(H,30,34)
InChIKeyBUNCFECEWDSRKJ-UHFFFAOYSA-N
XLogP4.13
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.05
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1105001
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2229709
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 126415130
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344516
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344464
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 126181615
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 43899720
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43901622
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,6-dimethylphenyl)acetamide
CID 53280087
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 51344162
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1287531
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2-methoxyphenyl)acetamide
CID 53281272

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 43899596) is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is BUNCFECEWDSRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O6S/c1-17-26(27(35)33(31(17)2)18-8-6-5-7-9-18)30-25(34)16-32(19-10-12-22(29)21(28)14-19)40(36,37)20-11-13-23(38-3)24(15-20)39-4/h5-15H,16H2,1-4H3,(H,30,34).
What are the key properties of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 589.05 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 43899596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).