4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide

C21H30N4O3S — CID 86882570

IUPAC4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide
SMILESCN(Cc1ccccc1)CC(O)CN1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C21H30N4O3S/c1-23(15-18-5-3-2-4-6-18)16-20(26)17-24-11-13-25(14-12-24)19-7-9-21(10-8-19)29(22,27)28/h2-10,20,26H,11-17H2,1H3,(H2,22,27,28)
InChIKeyNVEULCQLVMLDCK-UHFFFAOYSA-N
MW418.56 g/mol
LogP0.95
Rot. Bonds8

About 4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide

4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 86882570) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide
PubChem CID86882570
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide
SMILESCN(Cc1ccccc1)CC(O)CN1CCN(c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C21H30N4O3S/c1-23(15-18-5-3-2-4-6-18)16-20(26)17-24-11-13-25(14-12-24)19-7-9-21(10-8-19)29(22,27)28/h2-10,20,26H,11-17H2,1H3,(H2,22,27,28)
InChIKeyNVEULCQLVMLDCK-UHFFFAOYSA-N
XLogP0.95
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate
CID 95151612
1-[benzyl(methyl)amino]-3-(3,3-dimethylpyrrolidin-1-yl)propan-2-ol
CID 111489897
2-(dibenzylamino)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
CID 166191408
4-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]benzenesulfonamide
CID 119843910
4-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 119843909
2-[[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-methylamino]-N,N-dimethylacetamide
CID 97261065
4-[4-(2-amino-2-methylpropyl)piperazin-1-yl]benzenesulfonamide
CID 120847656
1-[benzyl(methyl)amino]-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-ol
CID 110929917
ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 15299098
1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 111799491
N-[4-[[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylsulfonylamino]phenyl]acetamide
CID 12724068
N-benzyl-N-(1-morpholin-4-ylpropan-2-yl)-2-(4-sulfamoylphenyl)acetamide
CID 56581067

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide (CID 86882570) is 4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide is CN(Cc1ccccc1)CC(O)CN1CCN(c2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is NVEULCQLVMLDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-23(15-18-5-3-2-4-6-18)16-20(26)17-24-11-13-25(14-12-24)19-7-9-21(10-8-19)29(22,27)28/h2-10,20,26H,11-17H2,1H3,(H2,22,27,28).
What are the key properties of 4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide?
4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 86882570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).