N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide

C15H20FNO4S — CID 18583971

IUPACN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2COC3(CCCC3)O2)ccc1F
InChIInChI=1S/C15H20FNO4S/c1-11-8-13(4-5-14(11)16)22(18,19)17-9-12-10-20-15(21-12)6-2-3-7-15/h4-5,8,12,17H,2-3,6-7,9-10H2,1H3
InChIKeyAIQQPPIMSSFNRB-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.10
Rot. Bonds4

About N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide

N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 18583971) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
PubChem CID18583971
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC NameN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2COC3(CCCC3)O2)ccc1F
InChIInChI=1S/C15H20FNO4S/c1-11-8-13(4-5-14(11)16)22(18,19)17-9-12-10-20-15(21-12)6-2-3-7-15/h4-5,8,12,17H,2-3,6-7,9-10H2,1H3
InChIKeyAIQQPPIMSSFNRB-UHFFFAOYSA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.10
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)-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide (CID 18583971) is N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC2COC3(CCCC3)O2)ccc1F.
What is the InChIKey of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is AIQQPPIMSSFNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-11-8-13(4-5-14(11)16)22(18,19)17-9-12-10-20-15(21-12)6-2-3-7-15/h4-5,8,12,17H,2-3,6-7,9-10H2,1H3.
What are the key properties of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide?
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 329.39 g/mol, XLogP of 2.10, 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)-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 18583971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).