3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

C28H33N3O6S — CID 94862831

IUPAC3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C28H33N3O6S/c1-35-23-11-9-22(10-12-23)30-15-17-31(18-16-30)28(32)25(19-21-7-5-4-6-8-21)29-38(33,34)24-13-14-26(36-2)27(20-24)37-3/h4-14,20,25,29H,15-19H2,1-3H3/t25-/m0/s1
InChIKeyVRQCNTSTDYVMEJ-VWLOTQADSA-N
MW539.65 g/mol
LogP2.95
Rot. Bonds10

About 3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (PubChem CID 94862831) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
PubChem CID94862831
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC Name3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C28H33N3O6S/c1-35-23-11-9-22(10-12-23)30-15-17-31(18-16-30)28(32)25(19-21-7-5-4-6-8-21)29-38(33,34)24-13-14-26(36-2)27(20-24)37-3/h4-14,20,25,29H,15-19H2,1-3H3/t25-/m0/s1
InChIKeyVRQCNTSTDYVMEJ-VWLOTQADSA-N
XLogP2.95
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 30143135
4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 94862919
4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43889062
4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 30143818
3-chloro-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862850
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide
CID 4108774
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849
4-methoxy-3-methyl-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30143745
4-ethoxy-N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144454
4-ethoxy-N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144466
3-chloro-N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862849
1-[(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30143781

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (CID 94862831) is 3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is COc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The InChIKey is VRQCNTSTDYVMEJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-35-23-11-9-22(10-12-23)30-15-17-31(18-16-30)28(32)25(19-21-7-5-4-6-8-21)29-38(33,34)24-13-14-26(36-2)27(20-24)37-3/h4-14,20,25,29H,15-19H2,1-3H3/t25-/m0/s1.
What are the key properties of 3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide has a molecular weight of 539.65 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 94862831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).