4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide

C24H26BrClN4O4S — CID 19205989

IUPAC4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3cc(C)c(Cl)c(C)c3Br)cc2)n1
InChIInChI=1S/C24H26BrClN4O4S/c1-14-12-20(22(25)17(4)23(14)26)34-11-5-6-21(31)29-18-7-9-19(10-8-18)35(32,33)30-24-27-15(2)13-16(3)28-24/h7-10,12-13H,5-6,11H2,1-4H3,(H,29,31)(H,27,28,30)
InChIKeyVSATVSCBAQENTE-UHFFFAOYSA-N
MW581.92 g/mol
LogP5.72
Rot. Bonds9

About 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide (PubChem CID 19205989) has the molecular formula C24H26BrClN4O4S and a molecular weight of 581.92 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
PubChem CID19205989
Molecular FormulaC24H26BrClN4O4S
Molecular Weight581.92 g/mol
Exact Mass580.05
IUPAC Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3cc(C)c(Cl)c(C)c3Br)cc2)n1
InChIInChI=1S/C24H26BrClN4O4S/c1-14-12-20(22(25)17(4)23(14)26)34-11-5-6-21(31)29-18-7-9-19(10-8-18)35(32,33)30-24-27-15(2)13-16(3)28-24/h7-10,12-13H,5-6,11H2,1-4H3,(H,29,31)(H,27,28,30)
InChIKeyVSATVSCBAQENTE-UHFFFAOYSA-N
XLogP5.72
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.92
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205996
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hexanamide
CID 4180072
5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid
CID 2813400
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 4199590
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
CID 19205971
4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 19202578
4-(2,4-dichlorophenoxy)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 3568718
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 19206004
N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205916
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 25036662
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19205871
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide
CID 19205855

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
The IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide (CID 19205989) is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
The canonical SMILES for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3cc(C)c(Cl)c(C)c3Br)cc2)n1.
What is the InChIKey of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
The InChIKey is VSATVSCBAQENTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN4O4S/c1-14-12-20(22(25)17(4)23(14)26)34-11-5-6-21(31)29-18-7-9-19(10-8-18)35(32,33)30-24-27-15(2)13-16(3)28-24/h7-10,12-13H,5-6,11H2,1-4H3,(H,29,31)(H,27,28,30).
What are the key properties of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide?
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide has a molecular weight of 581.92 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 19205989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).