2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide

C23H23BrN2O5S2 — CID 126414292

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C23H23BrN2O5S2/c1-30-19-9-12-22(31-2)21(13-19)26-33(28,29)20-10-7-18(8-11-20)25-23(27)15-32-14-16-3-5-17(24)6-4-16/h3-13,26H,14-15H2,1-2H3,(H,25,27)
InChIKeyKCJCDYXQAPVNGI-UHFFFAOYSA-N
MW551.48 g/mol
LogP5.14
Rot. Bonds10

About 2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 126414292) has the molecular formula C23H23BrN2O5S2 and a molecular weight of 551.48 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
PubChem CID126414292
Molecular FormulaC23H23BrN2O5S2
Molecular Weight551.48 g/mol
Exact Mass550.02
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C23H23BrN2O5S2/c1-30-19-9-12-22(31-2)21(13-19)26-33(28,29)20-10-7-18(8-11-20)25-23(27)15-32-14-16-3-5-17(24)6-4-16/h3-13,26H,14-15H2,1-2H3,(H,25,27)
InChIKeyKCJCDYXQAPVNGI-UHFFFAOYSA-N
XLogP5.14
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43880649
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 92673900
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-(4-methylphenoxy)propanamide
CID 137353897
N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 26851497
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-(4-iodophenyl)sulfanylpropanamide
CID 142489777
2-cyano-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 168521474
[3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite
CID 142489776
4-(aminomethyl)-N-(2,5-dimethoxyphenyl)benzenesulfonamide;hydrochloride
CID 172999625
2-[(4-bromophenyl)methylsulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 2969943
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 99940107
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 92677412
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide (CID 126414292) is 2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide is COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Br)cc3)cc2)c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is KCJCDYXQAPVNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O5S2/c1-30-19-9-12-22(31-2)21(13-19)26-33(28,29)20-10-7-18(8-11-20)25-23(27)15-32-14-16-3-5-17(24)6-4-16/h3-13,26H,14-15H2,1-2H3,(H,25,27).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 551.48 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 126414292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).