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

C19H21ClN2O4S — CID 9087034

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Cl)cc1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21ClN2O4S/c1-26-18-8-7-16(20)13-15(18)14-19(23)21-9-11-22(12-10-21)27(24,25)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3
InChIKeyMRHABMJBJGDUQQ-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.42
Rot. Bonds5

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

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone (PubChem CID 9087034) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
PubChem CID9087034
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Cl)cc1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21ClN2O4S/c1-26-18-8-7-16(20)13-15(18)14-19(23)21-9-11-22(12-10-21)27(24,25)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3
InChIKeyMRHABMJBJGDUQQ-UHFFFAOYSA-N
XLogP2.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 24552289
2-(5-chloro-2-methoxyphenyl)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110804904
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
2-(5-chloro-2-methoxyphenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957270
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55454407
2-(5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110767238
2-(5-chloro-2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767256
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyanilino)ethanone
CID 55897884
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
CID 43900921
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 26204806
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone (CID 9087034) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone is COc1ccc(Cl)cc1CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone?
The InChIKey is MRHABMJBJGDUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-26-18-8-7-16(20)13-15(18)14-19(23)21-9-11-22(12-10-21)27(24,25)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone has a molecular weight of 408.91 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 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-methoxyphenyl)ethanone is sourced from PubChem (CID 9087034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).