2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide

C28H31ClN4O6S — CID 99968127

IUPAC2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c(Cl)c2)cc1
InChIInChI=1S/C28H31ClN4O6S/c1-3-38-23-10-8-22(9-11-23)31-40(36,37)24-12-13-26(25(29)18-24)39-19-27(34)30-21-6-4-20(5-7-21)28(35)33-16-14-32(2)15-17-33/h4-13,18,31H,3,14-17,19H2,1-2H3,(H,30,34)
InChIKeyDAWDZXKHGUCTKW-UHFFFAOYSA-N
MW587.10 g/mol
LogP3.94
Rot. Bonds10

About 2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide

2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide (PubChem CID 99968127) has the molecular formula C28H31ClN4O6S and a molecular weight of 587.10 g/mol. Its IUPAC name is 2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
PubChem CID99968127
Molecular FormulaC28H31ClN4O6S
Molecular Weight587.10 g/mol
Exact Mass586.17
IUPAC Name2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c(Cl)c2)cc1
InChIInChI=1S/C28H31ClN4O6S/c1-3-38-23-10-8-22(9-11-23)31-40(36,37)24-12-13-26(25(29)18-24)39-19-27(34)30-21-6-4-20(5-7-21)28(35)33-16-14-32(2)15-17-33/h4-13,18,31H,3,14-17,19H2,1-2H3,(H,30,34)
InChIKeyDAWDZXKHGUCTKW-UHFFFAOYSA-N
XLogP3.94
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.10
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99968118
3-chloro-4-methoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 99967101
2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99968022
(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 99967868
2-[4-(dimethylsulfamoyl)-2-methylphenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99968082
2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126251330
2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30402291
2-[2-methyl-4-(phenylsulfamoyl)phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99968060
2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 4922905
4-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]butanamide
CID 108741099
2-chloro-5-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 43009939
(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 99967604

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide (CID 99968127) is 2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide is CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c(Cl)c2)cc1.
What is the InChIKey of 2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
The InChIKey is DAWDZXKHGUCTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O6S/c1-3-38-23-10-8-22(9-11-23)31-40(36,37)24-12-13-26(25(29)18-24)39-19-27(34)30-21-6-4-20(5-7-21)28(35)33-16-14-32(2)15-17-33/h4-13,18,31H,3,14-17,19H2,1-2H3,(H,30,34).
What are the key properties of 2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide?
2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide has a molecular weight of 587.10 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 99968127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).