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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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).