N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide

C17H26N2O6S2 — CID 647454

IUPACN-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
SMILESCC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC3COCCO3)cc2)CC1
InChIInChI=1S/C17H26N2O6S2/c1-14-6-8-19(9-7-14)27(22,23)17-4-2-16(3-5-17)26(20,21)18-12-15-13-24-10-11-25-15/h2-5,14-15,18H,6-13H2,1H3
InChIKeyHQOGSGGEIRVKKB-UHFFFAOYSA-N
MW418.54 g/mol
LogP0.80
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide

N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide (PubChem CID 647454) has the molecular formula C17H26N2O6S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
PubChem CID647454
Molecular FormulaC17H26N2O6S2
Molecular Weight418.54 g/mol
Exact Mass418.12
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
SMILESCC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC3COCCO3)cc2)CC1
InChIInChI=1S/C17H26N2O6S2/c1-14-6-8-19(9-7-14)27(22,23)17-4-2-16(3-5-17)26(20,21)18-12-15-13-24-10-11-25-15/h2-5,14-15,18H,6-13H2,1H3
InChIKeyHQOGSGGEIRVKKB-UHFFFAOYSA-N
XLogP0.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide (CID 647454) is N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide is CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC3COCCO3)cc2)CC1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide?
The InChIKey is HQOGSGGEIRVKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6S2/c1-14-6-8-19(9-7-14)27(22,23)17-4-2-16(3-5-17)26(20,21)18-12-15-13-24-10-11-25-15/h2-5,14-15,18H,6-13H2,1H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide?
N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide has a molecular weight of 418.54 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 647454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).