N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C18H26N2O5S — CID 649897

IUPACN-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3COCCO3)C2)cc1
InChIInChI=1S/C18H26N2O5S/c1-14-4-6-17(7-5-14)26(22,23)20-8-2-3-15(12-20)18(21)19-11-16-13-24-9-10-25-16/h4-7,15-16H,2-3,8-13H2,1H3,(H,19,21)
InChIKeyGFGDUTCXCSOFST-UHFFFAOYSA-N
MW382.48 g/mol
LogP0.93
Rot. Bonds5

About N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 649897) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID649897
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3COCCO3)C2)cc1
InChIInChI=1S/C18H26N2O5S/c1-14-4-6-17(7-5-14)26(22,23)20-8-2-3-15(12-20)18(21)19-11-16-13-24-9-10-25-16/h4-7,15-16H,2-3,8-13H2,1H3,(H,19,21)
InChIKeyGFGDUTCXCSOFST-UHFFFAOYSA-N
XLogP0.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 649897) is N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3COCCO3)C2)cc1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is GFGDUTCXCSOFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-14-4-6-17(7-5-14)26(22,23)20-8-2-3-15(12-20)18(21)19-11-16-13-24-9-10-25-16/h4-7,15-16H,2-3,8-13H2,1H3,(H,19,21).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 382.48 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 649897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).