1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine

C16H26N2O2S2 — CID 97107832

IUPAC1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine
SMILESCC[C@H](CSc1ccccc1)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H26N2O2S2/c1-3-14(13-21-16-7-5-4-6-8-16)17-15-9-11-18(12-10-15)22(2,19)20/h4-8,14-15,17H,3,9-13H2,1-2H3/t14-/m1/s1
InChIKeyVRXIHZGJEWDMNL-CQSZACIVSA-N
MW342.53 g/mol
LogP2.57
Rot. Bonds7

About 1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine

1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine (PubChem CID 97107832) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine
PubChem CID97107832
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Name1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine
SMILESCC[C@H](CSc1ccccc1)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H26N2O2S2/c1-3-14(13-21-16-7-5-4-6-8-16)17-15-9-11-18(12-10-15)22(2,19)20/h4-8,14-15,17H,3,9-13H2,1-2H3/t14-/m1/s1
InChIKeyVRXIHZGJEWDMNL-CQSZACIVSA-N
XLogP2.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine?
The IUPAC name of 1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine (CID 97107832) is 1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine?
The canonical SMILES for 1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine is CC[C@H](CSc1ccccc1)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine?
The InChIKey is VRXIHZGJEWDMNL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-3-14(13-21-16-7-5-4-6-8-16)17-15-9-11-18(12-10-15)22(2,19)20/h4-8,14-15,17H,3,9-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine?
1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine has a molecular weight of 342.53 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[(2R)-1-phenylsulfanylbutan-2-yl]piperidin-4-amine is sourced from PubChem (CID 97107832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).