N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide

C15H33N3O5S2 — CID 130288007

IUPACN-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCOCCC(C)S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C15H33N3O5S2/c1-14(2)24(19,20)16-7-5-12-23-13-6-15(3)25(21,22)18-10-8-17(4)9-11-18/h14-16H,5-13H2,1-4H3
InChIKeyLPEJNKACELIMJF-UHFFFAOYSA-N
MW399.58 g/mol
LogP0.08
Rot. Bonds11

About N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide

N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide (PubChem CID 130288007) has the molecular formula C15H33N3O5S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide
PubChem CID130288007
Molecular FormulaC15H33N3O5S2
Molecular Weight399.58 g/mol
Exact Mass399.19
IUPAC NameN-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCOCCC(C)S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C15H33N3O5S2/c1-14(2)24(19,20)16-7-5-12-23-13-6-15(3)25(21,22)18-10-8-17(4)9-11-18/h14-16H,5-13H2,1-4H3
InChIKeyLPEJNKACELIMJF-UHFFFAOYSA-N
XLogP0.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide (CID 130288007) is N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCCOCCC(C)S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide?
The InChIKey is LPEJNKACELIMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O5S2/c1-14(2)24(19,20)16-7-5-12-23-13-6-15(3)25(21,22)18-10-8-17(4)9-11-18/h14-16H,5-13H2,1-4H3.
What are the key properties of N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide?
N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide has a molecular weight of 399.58 g/mol, XLogP of 0.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-methylpiperazin-1-yl)sulfonylbutoxy]propyl]propane-2-sulfonamide is sourced from PubChem (CID 130288007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).