2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C19H22BrN3O3S — CID 42069158

IUPAC2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3ccccc3Br)CC2)cc1
InChIInChI=1S/C19H22BrN3O3S/c1-15-6-8-16(9-7-15)27(25,26)23-12-10-22(11-13-23)19(24)14-21-18-5-3-2-4-17(18)20/h2-9,21H,10-14H2,1H3
InChIKeyLKTORPYTTVYONT-UHFFFAOYSA-N
MW452.37 g/mol
LogP2.70
Rot. Bonds5

About 2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 42069158) has the molecular formula C19H22BrN3O3S and a molecular weight of 452.37 g/mol. Its IUPAC name is 2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID42069158
Molecular FormulaC19H22BrN3O3S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC Name2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3ccccc3Br)CC2)cc1
InChIInChI=1S/C19H22BrN3O3S/c1-15-6-8-16(9-7-15)27(25,26)23-12-10-22(11-13-23)19(24)14-21-18-5-3-2-4-17(18)20/h2-9,21H,10-14H2,1H3
InChIKeyLKTORPYTTVYONT-UHFFFAOYSA-N
XLogP2.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 78822838
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone
CID 9101098
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone
CID 9102565
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone
CID 46797699
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
N-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 17299399
N-(2-bromophenyl)-4-(4-butan-2-ylphenyl)sulfonylpiperazine-1-carboxamide
CID 17217976
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(pyridin-3-ylmethylamino)ethanone
CID 43816887
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678772

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 42069158) is 2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3ccccc3Br)CC2)cc1.
What is the InChIKey of 2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is LKTORPYTTVYONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3S/c1-15-6-8-16(9-7-15)27(25,26)23-12-10-22(11-13-23)19(24)14-21-18-5-3-2-4-17(18)20/h2-9,21H,10-14H2,1H3.
What are the key properties of 2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 452.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 42069158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).