4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine

C12H27N3O2S — CID 62774468

IUPAC4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine
SMILESCCC(C)N1CCN(S(=O)(=O)CCCCN)CC1
InChIInChI=1S/C12H27N3O2S/c1-3-12(2)14-7-9-15(10-8-14)18(16,17)11-5-4-6-13/h12H,3-11,13H2,1-2H3
InChIKeyZNZQPZDPTXLSFS-UHFFFAOYSA-N
MW277.43 g/mol
LogP0.47
Rot. Bonds7

About 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine

4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine (PubChem CID 62774468) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine.

Molecular Properties

Compound Name4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine
PubChem CID62774468
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC Name4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine
SMILESCCC(C)N1CCN(S(=O)(=O)CCCCN)CC1
InChIInChI=1S/C12H27N3O2S/c1-3-12(2)14-7-9-15(10-8-14)18(16,17)11-5-4-6-13/h12H,3-11,13H2,1-2H3
InChIKeyZNZQPZDPTXLSFS-UHFFFAOYSA-N
XLogP0.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-(2-fluoroethylsulfonyl)piperazine
CID 130440602
4-(4-propan-2-ylpiperidin-1-yl)sulfonylbutan-1-amine
CID 103495198
4-butan-2-ylpiperazine-1-sulfonamide
CID 112692809
methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate
CID 62773273
1-[(2S)-butan-2-yl]-4-(2-methylpropylsulfonyl)piperazine
CID 130440722
1-butan-2-yl-4-(chloromethylsulfonyl)piperazine
CID 63664982
6-(4-methylpiperazin-1-yl)sulfonylhexan-1-amine
CID 67176093
4-(azepan-1-ylsulfonyl)butan-1-amine
CID 28704736
4-(4-butan-2-ylpiperazin-1-yl)butan-1-amine
CID 43252810
4-(4-propylpiperidin-1-yl)sulfonylbutan-1-amine
CID 62205256
2-(4-butylsulfonylpiperazin-1-yl)propanamide
CID 110750511
5-[4-(3-methylbutylsulfonyl)piperazin-1-yl]pentan-1-amine
CID 63832633

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine?
The IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine (CID 62774468) is 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine.
What is the SMILES notation for 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine?
The canonical SMILES for 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine is CCC(C)N1CCN(S(=O)(=O)CCCCN)CC1.
What is the InChIKey of 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine?
The InChIKey is ZNZQPZDPTXLSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-3-12(2)14-7-9-15(10-8-14)18(16,17)11-5-4-6-13/h12H,3-11,13H2,1-2H3.
What are the key properties of 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine?
4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine has a molecular weight of 277.43 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutan-1-amine is sourced from PubChem (CID 62774468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).