4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide

C22H24ClN5O5S2 — CID 43886818

IUPAC4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
SMILESCc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H24ClN5O5S2/c1-16-6-7-17(23)15-20(16)28(34(2,30)31)14-3-5-21(29)26-18-8-10-19(11-9-18)35(32,33)27-22-24-12-4-13-25-22/h4,6-13,15H,3,5,14H2,1-2H3,(H,26,29)(H,24,25,27)
InChIKeyFENLIACXPVIHOV-UHFFFAOYSA-N
MW538.05 g/mol
LogP3.42
Rot. Bonds10

About 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide (PubChem CID 43886818) has the molecular formula C22H24ClN5O5S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
PubChem CID43886818
Molecular FormulaC22H24ClN5O5S2
Molecular Weight538.05 g/mol
Exact Mass537.09
IUPAC Name4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
SMILESCc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H24ClN5O5S2/c1-16-6-7-17(23)15-20(16)28(34(2,30)31)14-3-5-21(29)26-18-8-10-19(11-9-18)35(32,33)27-22-24-12-4-13-25-22/h4,6-13,15H,3,5,14H2,1-2H3,(H,26,29)(H,24,25,27)
InChIKeyFENLIACXPVIHOV-UHFFFAOYSA-N
XLogP3.42
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylphenyl)butanamide
CID 53281001
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99943076
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 30391020
N-tert-butyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 53280894
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-ethylsulfanylphenyl)butanamide
CID 43909078
N-(3,4-difluorophenyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 21367184
N-[4-(diethylsulfamoyl)phenyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 21368260
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 43886497
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165481
3-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113144095
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-phenylacetamide
CID 1204030
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-methylphenyl)acetamide
CID 1204044

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide (CID 43886818) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide is Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
The InChIKey is FENLIACXPVIHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O5S2/c1-16-6-7-17(23)15-20(16)28(34(2,30)31)14-3-5-21(29)26-18-8-10-19(11-9-18)35(32,33)27-22-24-12-4-13-25-22/h4,6-13,15H,3,5,14H2,1-2H3,(H,26,29)(H,24,25,27).
What are the key properties of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide has a molecular weight of 538.05 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 43886818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).