N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide

C28H34N4O3S — CID 159257184

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide
SMILESNCC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H34N4O3S/c29-21-28(33)26-13-11-25(12-14-26)23-32(27-9-5-2-6-10-27)36(34,35)20-19-30-15-17-31(18-16-30)22-24-7-3-1-4-8-24/h1-14H,15-23,29H2
InChIKeyMINBXCRMBOYBOD-UHFFFAOYSA-N
MW506.67 g/mol
LogP2.98
Rot. Bonds11

About N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide

N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide (PubChem CID 159257184) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide
PubChem CID159257184
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide
SMILESNCC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H34N4O3S/c29-21-28(33)26-13-11-25(12-14-26)23-32(27-9-5-2-6-10-27)36(34,35)20-19-30-15-17-31(18-16-30)22-24-7-3-1-4-8-24/h1-14H,15-23,29H2
InChIKeyMINBXCRMBOYBOD-UHFFFAOYSA-N
XLogP2.98
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
CID 160635120
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate
CID 160636730
2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone
CID 159567099
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 160636729
methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
CID 126541158
N-[[4-(2-aminoacetyl)phenyl]methyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide;methyl 4-[[N-[3-[(3S)-3-fluoropyrrolidin-1-yl]propylsulfonyl]anilino]methyl]benzoate
CID 162027373
4-[(N-methylsulfonylanilino)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767156
N-[[4-(2-aminoacetyl)phenyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-(3,3-difluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide
CID 159962545
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]propane-1-sulfonamide
CID 159463869
methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 126541190
1-benzyl-4-(2-methylsulfonylethyl)piperazine
CID 78787270

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide?
The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide (CID 159257184) is N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide is NCC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)CCN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide?
The InChIKey is MINBXCRMBOYBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c29-21-28(33)26-13-11-25(12-14-26)23-32(27-9-5-2-6-10-27)36(34,35)20-19-30-15-17-31(18-16-30)22-24-7-3-1-4-8-24/h1-14H,15-23,29H2.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide?
N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide has a molecular weight of 506.67 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide is sourced from PubChem (CID 159257184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).