1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone

C18H19ClFN3O3S — CID 51490486

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone
SMILESO=C(CNc1cc(Cl)ccc1F)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H19ClFN3O3S/c19-14-6-7-16(20)17(12-14)21-13-18(24)22-8-10-23(11-9-22)27(25,26)15-4-2-1-3-5-15/h1-7,12,21H,8-11,13H2
InChIKeyQAWNSVVIHABPSE-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.42
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone (PubChem CID 51490486) has the molecular formula C18H19ClFN3O3S and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone
PubChem CID51490486
Molecular FormulaC18H19ClFN3O3S
Molecular Weight411.89 g/mol
Exact Mass411.08
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone
SMILESO=C(CNc1cc(Cl)ccc1F)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H19ClFN3O3S/c19-14-6-7-16(20)17(12-14)21-13-18(24)22-8-10-23(11-9-22)27(25,26)15-4-2-1-3-5-15/h1-7,12,21H,8-11,13H2
InChIKeyQAWNSVVIHABPSE-UHFFFAOYSA-N
XLogP2.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,5-difluoroanilino)ethanone
CID 51252716
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone
CID 9101098
2-anilino-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678883
4-(benzenesulfonyl)-N-(4-chloro-2-fluorophenyl)piperazine-1-carboxamide
CID 17249913
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678772
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone
CID 46797699
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(5-chloro-2-fluorophenyl)propanamide
CID 134038394
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678771
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone
CID 55897884
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 26204806
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
CID 27510219
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 26870827

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone (CID 51490486) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone is O=C(CNc1cc(Cl)ccc1F)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone?
The InChIKey is QAWNSVVIHABPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O3S/c19-14-6-7-16(20)17(12-14)21-13-18(24)22-8-10-23(11-9-22)27(25,26)15-4-2-1-3-5-15/h1-7,12,21H,8-11,13H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone has a molecular weight of 411.89 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone is sourced from PubChem (CID 51490486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).