4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine

C16H26N2O2S — CID 174445756

IUPAC4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine
SMILESCS(=O)(=O)C1CCN(CCCCc2ccccc2)C(N)C1
InChIInChI=1S/C16H26N2O2S/c1-21(19,20)15-10-12-18(16(17)13-15)11-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13,17H2,1H3
InChIKeyRKECHXPTPVLWGC-UHFFFAOYSA-N
MW310.46 g/mol
LogP1.80
Rot. Bonds6

About 4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine

4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine (PubChem CID 174445756) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine.

Molecular Properties

Compound Name4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine
PubChem CID174445756
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine
SMILESCS(=O)(=O)C1CCN(CCCCc2ccccc2)C(N)C1
InChIInChI=1S/C16H26N2O2S/c1-21(19,20)15-10-12-18(16(17)13-15)11-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13,17H2,1H3
InChIKeyRKECHXPTPVLWGC-UHFFFAOYSA-N
XLogP1.80
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine?
The IUPAC name of 4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine (CID 174445756) is 4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine.
What is the SMILES notation for 4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine?
The canonical SMILES for 4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine is CS(=O)(=O)C1CCN(CCCCc2ccccc2)C(N)C1.
What is the InChIKey of 4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine?
The InChIKey is RKECHXPTPVLWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-21(19,20)15-10-12-18(16(17)13-15)11-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13,17H2,1H3.
What are the key properties of 4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine?
4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine has a molecular weight of 310.46 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine is sourced from PubChem (CID 174445756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).