2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

C21H25ClN4O5S — CID 50781011

IUPAC2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCN(C)C(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C21H25ClN4O5S/c1-24(2)20(27)14-25-9-11-26(12-10-25)16-5-8-19(18(13-16)21(28)29)23-32(30,31)17-6-3-15(22)4-7-17/h3-8,13,23H,9-12,14H2,1-2H3,(H,28,29)
InChIKeyLLVCFZGHFILKCO-UHFFFAOYSA-N
MW480.97 g/mol
LogP2.05
Rot. Bonds7

About 2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid

2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (PubChem CID 50781011) has the molecular formula C21H25ClN4O5S and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
PubChem CID50781011
Molecular FormulaC21H25ClN4O5S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCN(C)C(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C21H25ClN4O5S/c1-24(2)20(27)14-25-9-11-26(12-10-25)16-5-8-19(18(13-16)21(28)29)23-32(30,31)17-6-3-15(22)4-7-17/h3-8,13,23H,9-12,14H2,1-2H3,(H,28,29)
InChIKeyLLVCFZGHFILKCO-UHFFFAOYSA-N
XLogP2.05
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057875
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057883
5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50780906
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46325158
2-[4-(3-chlorophenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 78787390
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid
CID 46325113
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597
5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46325342
2-[(4-ethoxyphenyl)sulfonylamino]-5-morpholin-4-ylbenzoic acid
CID 46325373
5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146071314

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid (CID 50781011) is 2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is CN(C)C(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The InChIKey is LLVCFZGHFILKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O5S/c1-24(2)20(27)14-25-9-11-26(12-10-25)16-5-8-19(18(13-16)21(28)29)23-32(30,31)17-6-3-15(22)4-7-17/h3-8,13,23H,9-12,14H2,1-2H3,(H,28,29).
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid has a molecular weight of 480.97 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50781011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).