2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide

C21H21ClN4O6S2 — CID 99942412

IUPAC2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H21ClN4O6S2/c1-32-20-10-7-17(12-19(20)22)26(33(2,28)29)14-21(27)24-15-5-8-18(9-6-15)34(30,31)25-16-4-3-11-23-13-16/h3-13,25H,14H2,1-2H3,(H,24,27)
InChIKeyHNGGDFXOMDCEOU-UHFFFAOYSA-N
MW525.01 g/mol
LogP2.95
Rot. Bonds9

About 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide (PubChem CID 99942412) has the molecular formula C21H21ClN4O6S2 and a molecular weight of 525.01 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
PubChem CID99942412
Molecular FormulaC21H21ClN4O6S2
Molecular Weight525.01 g/mol
Exact Mass524.06
IUPAC Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H21ClN4O6S2/c1-32-20-10-7-17(12-19(20)22)26(33(2,28)29)14-21(27)24-15-5-8-18(9-6-15)34(30,31)25-16-4-3-11-23-13-16/h3-13,25H,14H2,1-2H3,(H,24,27)
InChIKeyHNGGDFXOMDCEOU-UHFFFAOYSA-N
XLogP2.95
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-fluoro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 38014764
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(4-chlorophenyl)acetamide
CID 1102424
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 43909462
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 43907781
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)acetamide
CID 1354356
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide
CID 19062091
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 30391020
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 99943258
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 43909830
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 51342942
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 126410627
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(4-cyclopentyloxyphenyl)acetamide
CID 30223452

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide (CID 99942412) is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide is COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide?
The InChIKey is HNGGDFXOMDCEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O6S2/c1-32-20-10-7-17(12-19(20)22)26(33(2,28)29)14-21(27)24-15-5-8-18(9-6-15)34(30,31)25-16-4-3-11-23-13-16/h3-13,25H,14H2,1-2H3,(H,24,27).
What are the key properties of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide?
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide has a molecular weight of 525.01 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 99942412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).