5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid

C21H25FN4O5S — CID 50766240

IUPAC5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C(=O)O)c1
InChIInChI=1S/C21H25FN4O5S/c1-2-32(30,31)24-17-7-8-19(18(13-17)21(28)29)26-11-9-25(10-12-26)14-20(27)23-16-5-3-15(22)4-6-16/h3-8,13,24H,2,9-12,14H2,1H3,(H,23,27)(H,28,29)
InChIKeyNZDHWWYFLASIBK-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.05
Rot. Bonds8

About 5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid

5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid (PubChem CID 50766240) has the molecular formula C21H25FN4O5S and a molecular weight of 464.52 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
PubChem CID50766240
Molecular FormulaC21H25FN4O5S
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC Name5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
SMILESCCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C(=O)O)c1
InChIInChI=1S/C21H25FN4O5S/c1-2-32(30,31)24-17-7-8-19(18(13-17)21(28)29)26-11-9-25(10-12-26)14-20(27)23-16-5-3-15(22)4-6-16/h3-8,13,24H,2,9-12,14H2,1H3,(H,23,27)(H,28,29)
InChIKeyNZDHWWYFLASIBK-UHFFFAOYSA-N
XLogP2.05
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
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

5-(ethylsulfonylamino)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766198
5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid
CID 50766285
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766248
2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363177
5-(ethylsulfonylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887970
2-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 55431961
2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 46363244
4-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053827
2-[4-(6-fluoro-2-oxo-1H-quinolin-4-yl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 169409049
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766196
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]ethanesulfonamide
CID 42751719
N-(4-acetylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 1142120

Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid (CID 50766240) is 5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid is CCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C(=O)O)c1.
What is the InChIKey of 5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
The InChIKey is NZDHWWYFLASIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O5S/c1-2-32(30,31)24-17-7-8-19(18(13-17)21(28)29)26-11-9-25(10-12-26)14-20(27)23-16-5-3-15(22)4-6-16/h3-8,13,24H,2,9-12,14H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid?
5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid has a molecular weight of 464.52 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50766240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).