2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid

C20H20Cl2N4O4S — CID 46291702

IUPAC2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
SMILESN#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)O)CC1
InChIInChI=1S/C20H20Cl2N4O4S/c21-17-4-3-15(13-18(17)22)31(29,30)24-14-2-5-19(16(12-14)20(27)28)26-10-8-25(9-11-26)7-1-6-23/h2-5,12-13,24H,1,7-11H2,(H,27,28)
InChIKeyVTRAEXFDNMYUQA-UHFFFAOYSA-N
MW483.38 g/mol
LogP3.53
Rot. Bonds7

About 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid

2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid (PubChem CID 46291702) has the molecular formula C20H20Cl2N4O4S and a molecular weight of 483.38 g/mol. Its IUPAC name is 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
PubChem CID46291702
Molecular FormulaC20H20Cl2N4O4S
Molecular Weight483.38 g/mol
Exact Mass482.06
IUPAC Name2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
SMILESN#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)O)CC1
InChIInChI=1S/C20H20Cl2N4O4S/c21-17-4-3-15(13-18(17)22)31(29,30)24-14-2-5-19(16(12-14)20(27)28)26-10-8-25(9-11-26)7-1-6-23/h2-5,12-13,24H,1,7-11H2,(H,27,28)
InChIKeyVTRAEXFDNMYUQA-UHFFFAOYSA-N
XLogP3.53
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 46291694
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid
CID 50766170
6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057082
2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
CID 50766168
5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146061015
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]benzoic acid
CID 46363195
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid
CID 46298227
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 50766256
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
2-[(4-bromophenyl)sulfonylamino]-5-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid
CID 46325113
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766095

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid (CID 46291702) is 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid is N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid?
The InChIKey is VTRAEXFDNMYUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O4S/c21-17-4-3-15(13-18(17)22)31(29,30)24-14-2-5-19(16(12-14)20(27)28)26-10-8-25(9-11-26)7-1-6-23/h2-5,12-13,24H,1,7-11H2,(H,27,28).
What are the key properties of 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid?
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid has a molecular weight of 483.38 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46291702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).