5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid

C25H28ClN5O6S — CID 83274009

IUPAC5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(C)c1Oc1ccc(NC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C25H28ClN5O6S/c1-4-31-24(16(2)22(28-31)25(33)34)37-20-10-9-17(27-23(32)18-7-5-6-8-19(18)26)15-21(20)38(35,36)30-13-11-29(3)12-14-30/h5-10,15H,4,11-14H2,1-3H3,(H,27,32)(H,33,34)
InChIKeyJDQWIWQKDIYYNA-UHFFFAOYSA-N
MW562.05 g/mol
LogP3.54
Rot. Bonds8

About 5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid

5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid (PubChem CID 83274009) has the molecular formula C25H28ClN5O6S and a molecular weight of 562.05 g/mol. Its IUPAC name is 5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid
PubChem CID83274009
Molecular FormulaC25H28ClN5O6S
Molecular Weight562.05 g/mol
Exact Mass561.14
IUPAC Name5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(C)c1Oc1ccc(NC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C25H28ClN5O6S/c1-4-31-24(16(2)22(28-31)25(33)34)37-20-10-9-17(27-23(32)18-7-5-6-8-19(18)26)15-21(20)38(35,36)30-13-11-29(3)12-14-30/h5-10,15H,4,11-14H2,1-3H3,(H,27,32)(H,33,34)
InChIKeyJDQWIWQKDIYYNA-UHFFFAOYSA-N
XLogP3.54
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.05
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83276764
5-[2-(4-ethylpiperazin-1-yl)sulfonyl-4-[(2-fluorobenzoyl)amino]phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83273575
1,4-dimethyl-5-[4-[(2-methylbenzoyl)amino]-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
CID 83282067
1-(2,3-dimethylphenyl)-5-[4-[(2-fluorobenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83278146
1-ethyl-5-[4-[(4-methoxybenzoyl)amino]-2-(propan-2-ylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83276391
5-[2-(butan-2-ylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633270
5-[2-(tert-butylsulfamoyl)-4-[(2-fluorobenzoyl)amino]phenoxy]-1,4-dimethylpyrazole-3-carboxylic acid
CID 91633356
1-(2-ethylphenyl)-5-[4-[(4-methoxybenzoyl)amino]-2-morpholin-4-ylsulfonylphenoxy]-4-methylpyrazole-3-carboxylic acid
CID 83276773
1-(2-ethylphenyl)-4-methyl-5-[4-[[(2S)-2-methylbutanoyl]amino]-2-morpholin-4-ylsulfonylphenoxy]pyrazole-3-carboxylic acid
CID 98412708
5-[4-(cyclobutanecarbonylamino)-2-morpholin-4-ylsulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83285933
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenylbenzamide
CID 31527170
N-[4-ethoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 51699027

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid (CID 83274009) is 5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(C)c1Oc1ccc(NC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid?
The InChIKey is JDQWIWQKDIYYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O6S/c1-4-31-24(16(2)22(28-31)25(33)34)37-20-10-9-17(27-23(32)18-7-5-6-8-19(18)26)15-21(20)38(35,36)30-13-11-29(3)12-14-30/h5-10,15H,4,11-14H2,1-3H3,(H,27,32)(H,33,34).
What are the key properties of 5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid?
5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid has a molecular weight of 562.05 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83274009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).