N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide

C19H28N2O5S2 — CID 91903801

IUPACN-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide
SMILESCc1ccccc1S(=O)(=O)N1CCC(CCC(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H28N2O5S2/c1-15-4-2-3-5-18(15)28(25,26)21-11-8-16(9-12-21)6-7-19(22)20-17-10-13-27(23,24)14-17/h2-5,16-17H,6-14H2,1H3,(H,20,22)
InChIKeyXSYKPIHTJBLVMA-UHFFFAOYSA-N
MW428.58 g/mol
LogP1.48
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide (PubChem CID 91903801) has the molecular formula C19H28N2O5S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide
PubChem CID91903801
Molecular FormulaC19H28N2O5S2
Molecular Weight428.58 g/mol
Exact Mass428.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide
SMILESCc1ccccc1S(=O)(=O)N1CCC(CCC(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H28N2O5S2/c1-15-4-2-3-5-18(15)28(25,26)21-11-8-16(9-12-21)6-7-19(22)20-17-10-13-27(23,24)14-17/h2-5,16-17H,6-14H2,1H3,(H,20,22)
InChIKeyXSYKPIHTJBLVMA-UHFFFAOYSA-N
XLogP1.48
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide (CID 91903801) is N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide is Cc1ccccc1S(=O)(=O)N1CCC(CCC(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide?
The InChIKey is XSYKPIHTJBLVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S2/c1-15-4-2-3-5-18(15)28(25,26)21-11-8-16(9-12-21)6-7-19(22)20-17-10-13-27(23,24)14-17/h2-5,16-17H,6-14H2,1H3,(H,20,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide has a molecular weight of 428.58 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]propanamide is sourced from PubChem (CID 91903801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).