2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

C19H21BrClN3O4S — CID 4922905

IUPAC2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3Cl)cc2)CC1
InChIInChI=1S/C19H21BrClN3O4S/c1-23-8-10-24(11-9-23)29(26,27)16-5-3-15(4-6-16)22-19(25)13-28-18-7-2-14(20)12-17(18)21/h2-7,12H,8-11,13H2,1H3,(H,22,25)
InChIKeyUSCYQVAIVFDZQW-UHFFFAOYSA-N
MW502.82 g/mol
LogP3.06
Rot. Bonds6

About 2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (PubChem CID 4922905) has the molecular formula C19H21BrClN3O4S and a molecular weight of 502.82 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
PubChem CID4922905
Molecular FormulaC19H21BrClN3O4S
Molecular Weight502.82 g/mol
Exact Mass501.01
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3Cl)cc2)CC1
InChIInChI=1S/C19H21BrClN3O4S/c1-23-8-10-24(11-9-23)29(26,27)16-5-3-15(4-6-16)22-19(25)13-28-18-7-2-14(20)12-17(18)21/h2-7,12H,8-11,13H2,1H3,(H,22,25)
InChIKeyUSCYQVAIVFDZQW-UHFFFAOYSA-N
XLogP3.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.82
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 1226684
2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99968118
2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 1015248
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 17051597
2-(2,4-dichlorophenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1080666
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 5124062
2-[2-methyl-4-(phenylsulfamoyl)phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99968060
2-[2-chloro-4-(4-methylpiperazin-1-yl)sulfonylphenoxy]acetamide
CID 100814466
2-(4-bromo-2-chlorophenoxy)-N-[4-(diethylamino)phenyl]acetamide
CID 1015139
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-methylbenzamide
CID 9289895
2-[4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]phenyl]-N-methylacetamide
CID 35365453
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide
CID 1015110

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (CID 4922905) is 2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is CN1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3Cl)cc2)CC1.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The InChIKey is USCYQVAIVFDZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN3O4S/c1-23-8-10-24(11-9-23)29(26,27)16-5-3-15(4-6-16)22-19(25)13-28-18-7-2-14(20)12-17(18)21/h2-7,12H,8-11,13H2,1H3,(H,22,25).
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 502.82 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 4922905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).