4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide

C28H33N3O6S — CID 46088330

IUPAC4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C28H33N3O6S/c1-21(37-24-8-6-5-7-9-24)28(32)31-18-16-30(17-19-31)26-20-25(14-15-27(26)36-4)38(33,34)29(2)22-10-12-23(35-3)13-11-22/h5-15,20-21H,16-19H2,1-4H3
InChIKeyORXAOKKPTAPJME-UHFFFAOYSA-N
MW539.65 g/mol
LogP3.64
Rot. Bonds9

About 4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide

4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide (PubChem CID 46088330) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is 4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide
PubChem CID46088330
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC Name4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C28H33N3O6S/c1-21(37-24-8-6-5-7-9-24)28(32)31-18-16-30(17-19-31)26-20-25(14-15-27(26)36-4)38(33,34)29(2)22-10-12-23(35-3)13-11-22/h5-15,20-21H,16-19H2,1-4H3
InChIKeyORXAOKKPTAPJME-UHFFFAOYSA-N
XLogP3.64
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088157
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088159
N-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 2597934
4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088426
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 17383685
3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 126410630
N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 2972000
4-methoxy-N-[1-(2-phenoxypropanoyl)piperidin-4-yl]benzenesulfonamide
CID 50823767
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 18161263
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117
[(2S)-1-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46088701
2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid
CID 16775125

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide (CID 46088330) is 4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide is COc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)c2)cc1.
What is the InChIKey of 4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide?
The InChIKey is ORXAOKKPTAPJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-21(37-24-8-6-5-7-9-24)28(32)31-18-16-30(17-19-31)26-20-25(14-15-27(26)36-4)38(33,34)29(2)22-10-12-23(35-3)13-11-22/h5-15,20-21H,16-19H2,1-4H3.
What are the key properties of 4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide?
4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide has a molecular weight of 539.65 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 46088330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).