3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide

C24H32N4O4S — CID 160635120

IUPAC3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
SMILESCC(=O)N1CCN(CCCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1
InChIInChI=1S/C24H32N4O4S/c1-20(29)27-15-13-26(14-16-27)12-5-17-33(31,32)28(23-6-3-2-4-7-23)19-21-8-10-22(11-9-21)24(30)18-25/h2-4,6-11H,5,12-19,25H2,1H3
InChIKeyDFQIEOIZPKNHMC-UHFFFAOYSA-N
MW472.61 g/mol
LogP1.72
Rot. Bonds10

About 3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide

3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide (PubChem CID 160635120) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
PubChem CID160635120
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
SMILESCC(=O)N1CCN(CCCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1
InChIInChI=1S/C24H32N4O4S/c1-20(29)27-15-13-26(14-16-27)12-5-17-33(31,32)28(23-6-3-2-4-7-23)19-21-8-10-22(11-9-21)24(30)18-25/h2-4,6-11H,5,12-19,25H2,1H3
InChIKeyDFQIEOIZPKNHMC-UHFFFAOYSA-N
XLogP1.72
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2-aminoacetyl)phenyl]methyl]-2-(4-benzylpiperazin-1-yl)-N-phenylethanesulfonamide
CID 159257184
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
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
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
CID 160636730
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
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
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
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-3-morpholin-4-yl-N-phenylpropane-1-sulfonamide;methyl 3-fluoro-4-[[N-(3-morpholin-4-ylpropylsulfonyl)anilino]methyl]benzoate
CID 158227088
methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
CID 126541158
3-(4-azaspiro[2.4]heptan-4-yl)-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
CID 126541149
N-benzyl-N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 21372396

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide (CID 160635120) is 3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide is CC(=O)N1CCN(CCCS(=O)(=O)N(Cc2ccc(C(=O)CN)cc2)c2ccccc2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide?
The InChIKey is DFQIEOIZPKNHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-20(29)27-15-13-26(14-16-27)12-5-17-33(31,32)28(23-6-3-2-4-7-23)19-21-8-10-22(11-9-21)24(30)18-25/h2-4,6-11H,5,12-19,25H2,1H3.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide?
3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide has a molecular weight of 472.61 g/mol, XLogP of 1.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide is sourced from PubChem (CID 160635120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).