4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine

C17H32N2O4S2 — CID 174533429

IUPAC4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine
SMILESCC1(CCS(=O)(=O)CC=CC2CCN(S(C)(=O)=O)CC2)CCNCC1
InChIInChI=1S/C17H32N2O4S2/c1-17(7-10-18-11-8-17)9-15-25(22,23)14-3-4-16-5-12-19(13-6-16)24(2,20)21/h3-4,16,18H,5-15H2,1-2H3
InChIKeyHQEVWJWMRBYDSB-UHFFFAOYSA-N
MW392.59 g/mol
LogP1.41
Rot. Bonds7

About 4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine

4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine (PubChem CID 174533429) has the molecular formula C17H32N2O4S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine
PubChem CID174533429
Molecular FormulaC17H32N2O4S2
Molecular Weight392.59 g/mol
Exact Mass392.18
IUPAC Name4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine
SMILESCC1(CCS(=O)(=O)CC=CC2CCN(S(C)(=O)=O)CC2)CCNCC1
InChIInChI=1S/C17H32N2O4S2/c1-17(7-10-18-11-8-17)9-15-25(22,23)14-3-4-16-5-12-19(13-6-16)24(2,20)21/h3-4,16,18H,5-15H2,1-2H3
InChIKeyHQEVWJWMRBYDSB-UHFFFAOYSA-N
XLogP1.41
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine?
The IUPAC name of 4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine (CID 174533429) is 4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine is CC1(CCS(=O)(=O)CC=CC2CCN(S(C)(=O)=O)CC2)CCNCC1.
What is the InChIKey of 4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine?
The InChIKey is HQEVWJWMRBYDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4S2/c1-17(7-10-18-11-8-17)9-15-25(22,23)14-3-4-16-5-12-19(13-6-16)24(2,20)21/h3-4,16,18H,5-15H2,1-2H3.
What are the key properties of 4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine?
4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine has a molecular weight of 392.59 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]prop-1-enyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 174533429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).