3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide

C29H33F2N3O6S — CID 46088483

IUPAC3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4c(F)cccc4F)CC3)c2)cc1OC
InChIInChI=1S/C29H33F2N3O6S/c1-32(13-12-20-8-10-26(39-3)27(18-20)40-4)41(36,37)21-9-11-25(38-2)24(19-21)33-14-16-34(17-15-33)29(35)28-22(30)6-5-7-23(28)31/h5-11,18-19H,12-17H2,1-4H3
InChIKeyIXOIYIKOOQXYGY-UHFFFAOYSA-N
MW589.66 g/mol
LogP3.82
Rot. Bonds10

About 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide

3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 46088483) has the molecular formula C29H33F2N3O6S and a molecular weight of 589.66 g/mol. Its IUPAC name is 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID46088483
Molecular FormulaC29H33F2N3O6S
Molecular Weight589.66 g/mol
Exact Mass589.21
IUPAC Name3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4c(F)cccc4F)CC3)c2)cc1OC
InChIInChI=1S/C29H33F2N3O6S/c1-32(13-12-20-8-10-26(39-3)27(18-20)40-4)41(36,37)21-9-11-25(38-2)24(19-21)33-14-16-34(17-15-33)29(35)28-22(30)6-5-7-23(28)31/h5-11,18-19H,12-17H2,1-4H3
InChIKeyIXOIYIKOOQXYGY-UHFFFAOYSA-N
XLogP3.82
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.66
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088484
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
CID 46088570
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088653
[(2S)-1-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46088701
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088159
3-[4-(6-chlorohexanoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088655
ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088651
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088839
3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088799
[(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 98418772
(2,6-difluorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92768763
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 124537996

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide (CID 46088483) is 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4c(F)cccc4F)CC3)c2)cc1OC.
What is the InChIKey of 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is IXOIYIKOOQXYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O6S/c1-32(13-12-20-8-10-26(39-3)27(18-20)40-4)41(36,37)21-9-11-25(38-2)24(19-21)33-14-16-34(17-15-33)29(35)28-22(30)6-5-7-23(28)31/h5-11,18-19H,12-17H2,1-4H3.
What are the key properties of 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide?
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 589.66 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 46088483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).