N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide

C17H25NO4S — CID 18583962

IUPACN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC2COC3(CCCC3)O2)c(C)c1
InChIInChI=1S/C17H25NO4S/c1-12-8-13(2)16(14(3)9-12)23(19,20)18-10-15-11-21-17(22-15)6-4-5-7-17/h8-9,15,18H,4-7,10-11H2,1-3H3
InChIKeyOKZYBRUMKHHLRV-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.58
Rot. Bonds4

About N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide

N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 18583962) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
PubChem CID18583962
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC NameN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC2COC3(CCCC3)O2)c(C)c1
InChIInChI=1S/C17H25NO4S/c1-12-8-13(2)16(14(3)9-12)23(19,20)18-10-15-11-21-17(22-15)6-4-5-7-17/h8-9,15,18H,4-7,10-11H2,1-3H3
InChIKeyOKZYBRUMKHHLRV-UHFFFAOYSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide (CID 18583962) is N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCC2COC3(CCCC3)O2)c(C)c1.
What is the InChIKey of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is OKZYBRUMKHHLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-12-8-13(2)16(14(3)9-12)23(19,20)18-10-15-11-21-17(22-15)6-4-5-7-17/h8-9,15,18H,4-7,10-11H2,1-3H3.
What are the key properties of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide?
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 339.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 18583962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).