N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide

C16H23NO4S — CID 16800168

IUPACN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2COC3(CCCCC3)O2)cc1
InChIInChI=1S/C16H23NO4S/c1-13-5-7-15(8-6-13)22(18,19)17-11-14-12-20-16(21-14)9-3-2-4-10-16/h5-8,14,17H,2-4,9-12H2,1H3
InChIKeyJHODAHIFRCTZFU-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.35
Rot. Bonds4

About N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide (PubChem CID 16800168) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide
PubChem CID16800168
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2COC3(CCCCC3)O2)cc1
InChIInChI=1S/C16H23NO4S/c1-13-5-7-15(8-6-13)22(18,19)17-11-14-12-20-16(21-14)9-3-2-4-10-16/h5-8,14,17H,2-4,9-12H2,1H3
InChIKeyJHODAHIFRCTZFU-UHFFFAOYSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.35
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[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide (CID 16800168) is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2COC3(CCCCC3)O2)cc1.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide?
The InChIKey is JHODAHIFRCTZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-13-5-7-15(8-6-13)22(18,19)17-11-14-12-20-16(21-14)9-3-2-4-10-16/h5-8,14,17H,2-4,9-12H2,1H3.
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide?
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide has a molecular weight of 325.43 g/mol, XLogP of 2.35, 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[4.5]decan-3-ylmethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 16800168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).