2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

C25H22BrN5O5S2 — CID 46772656

IUPAC2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2cccc(Br)c2)cc1
InChIInChI=1S/C25H22BrN5O5S2/c1-18-6-10-23(11-7-18)38(35,36)31(21-5-2-4-19(26)16-21)17-24(32)29-20-8-12-22(13-9-20)37(33,34)30-25-27-14-3-15-28-25/h2-16H,17H2,1H3,(H,29,32)(H,27,28,30)
InChIKeyIUGGNAHTNPXIBU-UHFFFAOYSA-N
MW616.52 g/mol
LogP4.18
Rot. Bonds9

About 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 46772656) has the molecular formula C25H22BrN5O5S2 and a molecular weight of 616.52 g/mol. Its IUPAC name is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
PubChem CID46772656
Molecular FormulaC25H22BrN5O5S2
Molecular Weight616.52 g/mol
Exact Mass615.02
IUPAC Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2cccc(Br)c2)cc1
InChIInChI=1S/C25H22BrN5O5S2/c1-18-6-10-23(11-7-18)38(35,36)31(21-5-2-4-19(26)16-21)17-24(32)29-20-8-12-22(13-9-20)37(33,34)30-25-27-14-3-15-28-25/h2-16H,17H2,1H3,(H,29,32)(H,27,28,30)
InChIKeyIUGGNAHTNPXIBU-UHFFFAOYSA-N
XLogP4.18
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 43907848
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 43915685
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 46764787
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(4-bromophenyl)acetamide
CID 43891649
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43881610
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 43916184
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 99942452
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30171324
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 43915486
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 43877099
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880995
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 43881021

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (CID 46772656) is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The InChIKey is IUGGNAHTNPXIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O5S2/c1-18-6-10-23(11-7-18)38(35,36)31(21-5-2-4-19(26)16-21)17-24(32)29-20-8-12-22(13-9-20)37(33,34)30-25-27-14-3-15-28-25/h2-16H,17H2,1H3,(H,29,32)(H,27,28,30).
What are the key properties of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 616.52 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 46772656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).