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

C29H34FN3O6S — CID 46088484

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4cccc(F)c4)CC3)c2)cc1OC
InChIInChI=1S/C29H34FN3O6S/c1-31(13-12-21-8-10-27(38-3)28(18-21)39-4)40(35,36)24-9-11-26(37-2)25(20-24)32-14-16-33(17-15-32)29(34)22-6-5-7-23(30)19-22/h5-11,18-20H,12-17H2,1-4H3
InChIKeyVBZAJLKVNWMUMK-UHFFFAOYSA-N
MW571.67 g/mol
LogP3.68
Rot. Bonds10

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 46088484) has the molecular formula C29H34FN3O6S and a molecular weight of 571.67 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID46088484
Molecular FormulaC29H34FN3O6S
Molecular Weight571.67 g/mol
Exact Mass571.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4cccc(F)c4)CC3)c2)cc1OC
InChIInChI=1S/C29H34FN3O6S/c1-31(13-12-21-8-10-27(38-3)28(18-21)39-4)40(35,36)24-9-11-26(37-2)25(20-24)32-14-16-33(17-15-32)29(34)22-6-5-7-23(30)19-22/h5-11,18-20H,12-17H2,1-4H3
InChIKeyVBZAJLKVNWMUMK-UHFFFAOYSA-N
XLogP3.68
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088483
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-(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
3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088660
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088159
N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 2972000

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide (CID 46088484) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4cccc(F)c4)CC3)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is VBZAJLKVNWMUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O6S/c1-31(13-12-21-8-10-27(38-3)28(18-21)39-4)40(35,36)24-9-11-26(37-2)25(20-24)32-14-16-33(17-15-32)29(34)22-6-5-7-23(30)19-22/h5-11,18-20H,12-17H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 571.67 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 46088484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).