1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine

C13H21N3O2S2 — CID 71800903

IUPAC1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
SMILESCn1ccnc1SCC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C13H21N3O2S2/c1-15-9-6-14-13(15)19-10-11-4-7-16(8-5-11)20(17,18)12-2-3-12/h6,9,11-12H,2-5,7-8,10H2,1H3
InChIKeyRSRDBINOHDALJW-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.72
Rot. Bonds5

About 1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine

1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine (PubChem CID 71800903) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
PubChem CID71800903
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
SMILESCn1ccnc1SCC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C13H21N3O2S2/c1-15-9-6-14-13(15)19-10-11-4-7-16(8-5-11)20(17,18)12-2-3-12/h6,9,11-12H,2-5,7-8,10H2,1H3
InChIKeyRSRDBINOHDALJW-UHFFFAOYSA-N
XLogP1.72
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine?
The IUPAC name of 1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine (CID 71800903) is 1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine.
What is the SMILES notation for 1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine?
The canonical SMILES for 1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine is Cn1ccnc1SCC1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine?
The InChIKey is RSRDBINOHDALJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-15-9-6-14-13(15)19-10-11-4-7-16(8-5-11)20(17,18)12-2-3-12/h6,9,11-12H,2-5,7-8,10H2,1H3.
What are the key properties of 1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine?
1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine has a molecular weight of 315.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine is sourced from PubChem (CID 71800903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).