2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone

C16H23N3O3S2 — CID 8004545

IUPAC2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)N1CCCC1
InChIInChI=1S/C16H23N3O3S2/c20-16(18-8-4-5-9-18)13-23-15-7-6-14(12-17-15)24(21,22)19-10-2-1-3-11-19/h6-7,12H,1-5,8-11,13H2
InChIKeyQDKMVSCGQHPZPO-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.97
Rot. Bonds5

About 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone

2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 8004545) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID8004545
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)N1CCCC1
InChIInChI=1S/C16H23N3O3S2/c20-16(18-8-4-5-9-18)13-23-15-7-6-14(12-17-15)24(21,22)19-10-2-1-3-11-19/h6-7,12H,1-5,8-11,13H2
InChIKeyQDKMVSCGQHPZPO-UHFFFAOYSA-N
XLogP1.97
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 8004545) is 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)N1CCCC1.
What is the InChIKey of 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is QDKMVSCGQHPZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c20-16(18-8-4-5-9-18)13-23-15-7-6-14(12-17-15)24(21,22)19-10-2-1-3-11-19/h6-7,12H,1-5,8-11,13H2.
What are the key properties of 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 369.51 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 8004545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).