2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid

C23H29N3O4S — CID 50766168

IUPAC2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
SMILESCCN1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)O)CC1
InChIInChI=1S/C23H29N3O4S/c1-2-25-11-13-26(14-12-25)22-10-8-19(16-21(22)23(27)28)24-31(29,30)20-9-7-17-5-3-4-6-18(17)15-20/h7-10,15-16,24H,2-6,11-14H2,1H3,(H,27,28)
InChIKeyPPJGASDMWJJJKU-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.21
Rot. Bonds6

About 2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid

2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid (PubChem CID 50766168) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
PubChem CID50766168
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
SMILESCCN1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)O)CC1
InChIInChI=1S/C23H29N3O4S/c1-2-25-11-13-26(14-12-25)22-10-8-19(16-21(22)23(27)28)24-31(29,30)20-9-7-17-5-3-4-6-18(17)15-20/h7-10,15-16,24H,2-6,11-14H2,1H3,(H,27,28)
InChIKeyPPJGASDMWJJJKU-UHFFFAOYSA-N
XLogP3.21
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766120
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid
CID 50766170
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 50766256
5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766134
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 46291702
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 46291694
2-pyrrolidin-1-yl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)pyridine-3-carboxylic acid
CID 53004776
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766217
2-(4-cyclohexylpiperazin-1-yl)-5-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 50766012
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 50766373

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid (CID 50766168) is 2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid is CCN1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid?
The InChIKey is PPJGASDMWJJJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-2-25-11-13-26(14-12-25)22-10-8-19(16-21(22)23(27)28)24-31(29,30)20-9-7-17-5-3-4-6-18(17)15-20/h7-10,15-16,24H,2-6,11-14H2,1H3,(H,27,28).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid?
2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid has a molecular weight of 443.57 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 50766168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).