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

C19H22FN3O3S — CID 9101098

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone
SMILESCc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C19H22FN3O3S/c1-15-7-8-18(17(20)13-15)21-14-19(24)22-9-11-23(12-10-22)27(25,26)16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3
InChIKeyVXOMSEPPCYBNFA-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.08
Rot. Bonds5

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

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone (PubChem CID 9101098) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone
PubChem CID9101098
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone
SMILESCc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C19H22FN3O3S/c1-15-7-8-18(17(20)13-15)21-14-19(24)22-9-11-23(12-10-22)27(25,26)16-5-3-2-4-6-16/h2-8,13,21H,9-12,14H2,1H3
InChIKeyVXOMSEPPCYBNFA-UHFFFAOYSA-N
XLogP2.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone
CID 46797699
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 42069158
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone
CID 55897884
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 95971117
2-(2-fluoro-4-methylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9100939
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
2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 78822838
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone
CID 9102565

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone (CID 9101098) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone is Cc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone?
The InChIKey is VXOMSEPPCYBNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-15-7-8-18(17(20)13-15)21-14-19(24)22-9-11-23(12-10-22)27(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-(2-fluoro-4-methylanilino)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone has a molecular weight of 391.47 g/mol, XLogP of 2.08, 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-(2-fluoro-4-methylanilino)ethanone is sourced from PubChem (CID 9101098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).