1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine

C16H32N2O3S — CID 97006074

IUPAC1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine
SMILESCC(C)(C)CCN1CCN(S(=O)(=O)C[C@H]2CCCCO2)CC1
InChIInChI=1S/C16H32N2O3S/c1-16(2,3)7-8-17-9-11-18(12-10-17)22(19,20)14-15-6-4-5-13-21-15/h15H,4-14H2,1-3H3/t15-/m1/s1
InChIKeyWCFVDQVOYDZYTJ-OAHLLOKOSA-N
MW332.51 g/mol
LogP1.94
Rot. Bonds5

About 1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine

1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine (PubChem CID 97006074) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine
PubChem CID97006074
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Name1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine
SMILESCC(C)(C)CCN1CCN(S(=O)(=O)C[C@H]2CCCCO2)CC1
InChIInChI=1S/C16H32N2O3S/c1-16(2,3)7-8-17-9-11-18(12-10-17)22(19,20)14-15-6-4-5-13-21-15/h15H,4-14H2,1-3H3/t15-/m1/s1
InChIKeyWCFVDQVOYDZYTJ-OAHLLOKOSA-N
XLogP1.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine?
The IUPAC name of 1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine (CID 97006074) is 1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine?
The canonical SMILES for 1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine is CC(C)(C)CCN1CCN(S(=O)(=O)C[C@H]2CCCCO2)CC1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine?
The InChIKey is WCFVDQVOYDZYTJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H32N2O3S/c1-16(2,3)7-8-17-9-11-18(12-10-17)22(19,20)14-15-6-4-5-13-21-15/h15H,4-14H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine?
1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine has a molecular weight of 332.51 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-4-[[(2R)-oxan-2-yl]methylsulfonyl]piperazine is sourced from PubChem (CID 97006074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).