1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone

C19H22FN3O4S — CID 55897884

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone
SMILESCOc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F
InChIInChI=1S/C19H22FN3O4S/c1-27-18-8-7-15(13-17(18)20)21-14-19(24)22-9-11-23(12-10-22)28(25,26)16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3
InChIKeyLEQITWUGDDJIGO-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.78
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone (PubChem CID 55897884) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone
PubChem CID55897884
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone
SMILESCOc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F
InChIInChI=1S/C19H22FN3O4S/c1-27-18-8-7-15(13-17(18)20)21-14-19(24)22-9-11-23(12-10-22)28(25,26)16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3
InChIKeyLEQITWUGDDJIGO-UHFFFAOYSA-N
XLogP1.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone 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

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55454407
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678772
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678771
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone
CID 9101098
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 9087034
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone
CID 51490486
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,5-difluoroanilino)ethanone
CID 51252716
4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 55409593
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone
CID 9082198
N-tert-butyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811236
2-anilino-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678883
2-(3,4-dimethoxyphenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7750532

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone (CID 55897884) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone is COc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone?
The InChIKey is LEQITWUGDDJIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-27-18-8-7-15(13-17(18)20)21-14-19(24)22-9-11-23(12-10-22)28(25,26)16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone has a molecular weight of 407.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone is sourced from PubChem (CID 55897884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).