5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid

C23H31N3O4S — CID 50766170

IUPAC5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid
SMILESCCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C23H31N3O4S/c1-4-11-25-12-14-26(15-13-25)22-10-7-19(16-21(22)23(27)28)24-31(29,30)20-8-5-18(6-9-20)17(2)3/h5-10,16-17,24H,4,11-15H2,1-3H3,(H,27,28)
InChIKeyNHGFJBDQEQTUON-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.84
Rot. Bonds8

About 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid

5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid (PubChem CID 50766170) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid
PubChem CID50766170
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid
SMILESCCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C23H31N3O4S/c1-4-11-25-12-14-26(15-13-25)22-10-7-19(16-21(22)23(27)28)24-31(29,30)20-8-5-18(6-9-20)17(2)3/h5-10,16-17,24H,4,11-15H2,1-3H3,(H,27,28)
InChIKeyNHGFJBDQEQTUON-UHFFFAOYSA-N
XLogP3.84
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50766013
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887985
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 46291694
2-(4-ethylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 50772996
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
CID 50766168
2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 46291702
5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 50766256
2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766120
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766095
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766217

Frequently Asked Questions

What is the IUPAC name of 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid?
The IUPAC name of 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid (CID 50766170) is 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid is CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C(=O)O)CC1.
What is the InChIKey of 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid?
The InChIKey is NHGFJBDQEQTUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-11-25-12-14-26(15-13-25)22-10-7-19(16-21(22)23(27)28)24-31(29,30)20-8-5-18(6-9-20)17(2)3/h5-10,16-17,24H,4,11-15H2,1-3H3,(H,27,28).
What are the key properties of 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid?
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid has a molecular weight of 445.59 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 50766170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).