4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide

C20H28N4O2S — CID 166658452

IUPAC4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(Nc2cccc(N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C20H28N4O2S/c1-16(2)22-27(25,26)20-9-7-17(8-10-20)21-18-5-4-6-19(15-18)24-13-11-23(3)12-14-24/h4-10,15-16,21-22H,11-14H2,1-3H3
InChIKeyLCIYMRAGSHOBRZ-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.87
Rot. Bonds6

About 4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide

4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 166658452) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide
PubChem CID166658452
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(Nc2cccc(N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C20H28N4O2S/c1-16(2)22-27(25,26)20-9-7-17(8-10-20)21-18-5-4-6-19(15-18)24-13-11-23(3)12-14-24/h4-10,15-16,21-22H,11-14H2,1-3H3
InChIKeyLCIYMRAGSHOBRZ-UHFFFAOYSA-N
XLogP2.87
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide (CID 166658452) is 4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(Nc2cccc(N3CCN(C)CC3)c2)cc1.
What is the InChIKey of 4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is LCIYMRAGSHOBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-16(2)22-27(25,26)20-9-7-17(8-10-20)21-18-5-4-6-19(15-18)24-13-11-23(3)12-14-24/h4-10,15-16,21-22H,11-14H2,1-3H3.
What are the key properties of 4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide?
4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 388.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 166658452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).