5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid

C19H23N3O4S — CID 50766285

IUPAC5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid
SMILESCCS(=O)(=O)Nc1ccc(N2CCN(c3ccccc3)CC2)c(C(=O)O)c1
InChIInChI=1S/C19H23N3O4S/c1-2-27(25,26)20-15-8-9-18(17(14-15)19(23)24)22-12-10-21(11-13-22)16-6-4-3-5-7-16/h3-9,14,20H,2,10-13H2,1H3,(H,23,24)
InChIKeyNTIANLYGYNLIIO-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.47
Rot. Bonds6

About 5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid

5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid (PubChem CID 50766285) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid
PubChem CID50766285
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid
SMILESCCS(=O)(=O)Nc1ccc(N2CCN(c3ccccc3)CC2)c(C(=O)O)c1
InChIInChI=1S/C19H23N3O4S/c1-2-27(25,26)20-15-8-9-18(17(14-15)19(23)24)22-12-10-21(11-13-22)16-6-4-3-5-7-16/h3-9,14,20H,2,10-13H2,1H3,(H,23,24)
InChIKeyNTIANLYGYNLIIO-UHFFFAOYSA-N
XLogP2.47
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid?
The IUPAC name of 5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid (CID 50766285) is 5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid is CCS(=O)(=O)Nc1ccc(N2CCN(c3ccccc3)CC2)c(C(=O)O)c1.
What is the InChIKey of 5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid?
The InChIKey is NTIANLYGYNLIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-2-27(25,26)20-15-8-9-18(17(14-15)19(23)24)22-12-10-21(11-13-22)16-6-4-3-5-7-16/h3-9,14,20H,2,10-13H2,1H3,(H,23,24).
What are the key properties of 5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid?
5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid has a molecular weight of 389.48 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 50766285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).