2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

C26H29ClN4O7S2 — CID 99968118

IUPAC2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c(Cl)c2)cc1
InChIInChI=1S/C26H29ClN4O7S2/c1-30-13-15-31(16-14-30)40(35,36)22-9-5-19(6-10-22)28-26(32)18-38-25-12-11-23(17-24(25)27)39(33,34)29-20-3-7-21(37-2)8-4-20/h3-12,17,29H,13-16,18H2,1-2H3,(H,28,32)
InChIKeyVJGIVFGUUXJGJN-UHFFFAOYSA-N
MW609.13 g/mol
LogP3.10
Rot. Bonds10

About 2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (PubChem CID 99968118) has the molecular formula C26H29ClN4O7S2 and a molecular weight of 609.13 g/mol. Its IUPAC name is 2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
PubChem CID99968118
Molecular FormulaC26H29ClN4O7S2
Molecular Weight609.13 g/mol
Exact Mass608.12
IUPAC Name2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c(Cl)c2)cc1
InChIInChI=1S/C26H29ClN4O7S2/c1-30-13-15-31(16-14-30)40(35,36)22-9-5-19(6-10-22)28-26(32)18-38-25-12-11-23(17-24(25)27)39(33,34)29-20-3-7-21(37-2)8-4-20/h3-12,17,29H,13-16,18H2,1-2H3,(H,28,32)
InChIKeyVJGIVFGUUXJGJN-UHFFFAOYSA-N
XLogP3.10
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.13
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 4922905
2-[2-methyl-4-(phenylsulfamoyl)phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99968060
2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99968127
2-(4-chloro-2-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 1226684
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 5124062
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3539926
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1250198
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 132687249
N-(3-chloro-4-methoxyphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 27017330
2-(4-chloro-3-methylphenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3543968
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 3244475
2-(2,4-dichlorophenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1080666

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of 2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (CID 99968118) is 2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for 2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c(Cl)c2)cc1.
What is the InChIKey of 2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The InChIKey is VJGIVFGUUXJGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O7S2/c1-30-13-15-31(16-14-30)40(35,36)22-9-5-19(6-10-22)28-26(32)18-38-25-12-11-23(17-24(25)27)39(33,34)29-20-3-7-21(37-2)8-4-20/h3-12,17,29H,13-16,18H2,1-2H3,(H,28,32).
What are the key properties of 2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 609.13 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 99968118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).