2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine

C18H39N3O2S — CID 71122874

IUPAC2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine
SMILESCCC(C)CCS(=O)(=O)CCNCCN1CCN([C@@H](C)CC)CC1
InChIInChI=1S/C18H39N3O2S/c1-5-17(3)7-15-24(22,23)16-9-19-8-10-20-11-13-21(14-12-20)18(4)6-2/h17-19H,5-16H2,1-4H3/t17?,18-/m0/s1
InChIKeyKXFQKNBSGHQPSY-ZVAWYAOSSA-N
MW361.60 g/mol
LogP1.84
Rot. Bonds12

About 2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine

2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine (PubChem CID 71122874) has the molecular formula C18H39N3O2S and a molecular weight of 361.60 g/mol. Its IUPAC name is 2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine
PubChem CID71122874
Molecular FormulaC18H39N3O2S
Molecular Weight361.60 g/mol
Exact Mass361.28
IUPAC Name2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine
SMILESCCC(C)CCS(=O)(=O)CCNCCN1CCN([C@@H](C)CC)CC1
InChIInChI=1S/C18H39N3O2S/c1-5-17(3)7-15-24(22,23)16-9-19-8-10-20-11-13-21(14-12-20)18(4)6-2/h17-19H,5-16H2,1-4H3/t17?,18-/m0/s1
InChIKeyKXFQKNBSGHQPSY-ZVAWYAOSSA-N
XLogP1.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.60
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine?
The IUPAC name of 2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine (CID 71122874) is 2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine.
What is the SMILES notation for 2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine?
The canonical SMILES for 2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine is CCC(C)CCS(=O)(=O)CCNCCN1CCN([C@@H](C)CC)CC1.
What is the InChIKey of 2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine?
The InChIKey is KXFQKNBSGHQPSY-ZVAWYAOSSA-N. The full InChI is InChI=1S/C18H39N3O2S/c1-5-17(3)7-15-24(22,23)16-9-19-8-10-20-11-13-21(14-12-20)18(4)6-2/h17-19H,5-16H2,1-4H3/t17?,18-/m0/s1.
What are the key properties of 2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine?
2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine has a molecular weight of 361.60 g/mol, XLogP of 1.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-butan-2-yl]piperazin-1-yl]-N-[2-(3-methylpentylsulfonyl)ethyl]ethanamine is sourced from PubChem (CID 71122874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).