4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide

C21H28N4O3S — CID 177234133

IUPAC4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide
SMILESCN1CCN(C(=O)c2ccc(CNCCc3ccc(S(N)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C21H28N4O3S/c1-24-12-14-25(15-13-24)21(26)19-6-2-18(3-7-19)16-23-11-10-17-4-8-20(9-5-17)29(22,27)28/h2-9,23H,10-16H2,1H3,(H2,22,27,28)
InChIKeyGOXRQVAGGCWYGF-UHFFFAOYSA-N
MW416.55 g/mol
LogP1.05
Rot. Bonds7

About 4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide

4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide (PubChem CID 177234133) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide
PubChem CID177234133
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide
SMILESCN1CCN(C(=O)c2ccc(CNCCc3ccc(S(N)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C21H28N4O3S/c1-24-12-14-25(15-13-24)21(26)19-6-2-18(3-7-19)16-23-11-10-17-4-8-20(9-5-17)29(22,27)28/h2-9,23H,10-16H2,1H3,(H2,22,27,28)
InChIKeyGOXRQVAGGCWYGF-UHFFFAOYSA-N
XLogP1.05
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3641567
4-ethyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 110602635
4-(4-benzoylpiperazine-1-carbonyl)benzenesulfonamide
CID 146048142
N-[2-(4-fluorophenyl)ethyl]-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046101
3-[(4-fluorophenyl)sulfonylamino]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 55708983
4-[2-(pyridin-4-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 17292493
ethyl 4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108989656
3-(1-benzoylpiperidin-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 91911239
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
N-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide
CID 109019770
4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 170862464
4-[2-[[3-(4-methylpiperidin-1-yl)-3-oxopropyl]amino]ethyl]benzenesulfonamide
CID 109014333

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide (CID 177234133) is 4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide is CN1CCN(C(=O)c2ccc(CNCCc3ccc(S(N)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide?
The InChIKey is GOXRQVAGGCWYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-24-12-14-25(15-13-24)21(26)19-6-2-18(3-7-19)16-23-11-10-17-4-8-20(9-5-17)29(22,27)28/h2-9,23H,10-16H2,1H3,(H2,22,27,28).
What are the key properties of 4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide?
4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide has a molecular weight of 416.55 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 177234133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).