3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide

C28H33N3O5S — CID 25161597

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
SMILESCOc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1OC
InChIInChI=1S/C28H33N3O5S/c1-29(21-24-12-8-14-26(35-2)27(24)36-3)28(32)23-11-7-13-25(19-23)37(33,34)31-17-15-30(16-18-31)20-22-9-5-4-6-10-22/h4-14,19H,15-18,20-21H2,1-3H3
InChIKeyPAPGWSJQNKUAIP-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.48
Rot. Bonds9

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide (PubChem CID 25161597) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
PubChem CID25161597
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
SMILESCOc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1OC
InChIInChI=1S/C28H33N3O5S/c1-29(21-24-12-8-14-26(35-2)27(24)36-3)28(32)23-11-7-13-25(19-23)37(33,34)31-17-15-30(16-18-31)20-22-9-5-4-6-10-22/h4-14,19H,15-18,20-21H2,1-3H3
InChIKeyPAPGWSJQNKUAIP-UHFFFAOYSA-N
XLogP3.48
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-(4-benzylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 39230100
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3,4-dichlorophenyl)methyl]-N-methylbenzamide
CID 25163092
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 24819858
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 43918658
N-[(3-methoxyphenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24687741
N-[(2,3-dimethoxyphenyl)methyl]-3-(ethylsulfamoyl)-N-methylbenzamide
CID 36544729
3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 52551951
3-(4-benzylpiperazin-1-yl)sulfonyl-N-cyclopropyl-N-(2-methylpropyl)benzamide
CID 55608837
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316
3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 7718898
N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 55329281

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide (CID 25161597) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide is COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1OC.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide?
The InChIKey is PAPGWSJQNKUAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-29(21-24-12-8-14-26(35-2)27(24)36-3)28(32)23-11-7-13-25(19-23)37(33,34)31-17-15-30(16-18-31)20-22-9-5-4-6-10-22/h4-14,19H,15-18,20-21H2,1-3H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide has a molecular weight of 523.66 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 25161597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).