1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine

C16H26N2O2S2 — CID 91921438

IUPAC1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine
SMILESCc1ccsc1CN1CCC(C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C16H26N2O2S2/c1-13-6-10-21-16(13)12-17-7-3-15(11-17)14-4-8-18(9-5-14)22(2,19)20/h6,10,14-15H,3-5,7-9,11-12H2,1-2H3
InChIKeyMOKOETNZXHMNSF-UHFFFAOYSA-N
MW342.53 g/mol
LogP2.55
Rot. Bonds4

About 1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine

1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine (PubChem CID 91921438) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine
PubChem CID91921438
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Name1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine
SMILESCc1ccsc1CN1CCC(C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C16H26N2O2S2/c1-13-6-10-21-16(13)12-17-7-3-15(11-17)14-4-8-18(9-5-14)22(2,19)20/h6,10,14-15H,3-5,7-9,11-12H2,1-2H3
InChIKeyMOKOETNZXHMNSF-UHFFFAOYSA-N
XLogP2.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine?
The IUPAC name of 1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine (CID 91921438) is 1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine.
What is the SMILES notation for 1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine?
The canonical SMILES for 1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine is Cc1ccsc1CN1CCC(C2CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of 1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine?
The InChIKey is MOKOETNZXHMNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-13-6-10-21-16(13)12-17-7-3-15(11-17)14-4-8-18(9-5-14)22(2,19)20/h6,10,14-15H,3-5,7-9,11-12H2,1-2H3.
What are the key properties of 1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine?
1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine has a molecular weight of 342.53 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine is sourced from PubChem (CID 91921438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).