3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide

C14H17ClFNO4S — CID 75399530

IUPAC3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1COC2(CCCC2)O1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFNO4S/c15-12-7-11(3-4-13(12)16)22(18,19)17-8-10-9-20-14(21-10)5-1-2-6-14/h3-4,7,10,17H,1-2,5-6,8-9H2
InChIKeyNHEXKBMWTHYJPT-UHFFFAOYSA-N
MW349.81 g/mol
LogP2.44
Rot. Bonds4

About 3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide

3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide (PubChem CID 75399530) has the molecular formula C14H17ClFNO4S and a molecular weight of 349.81 g/mol. Its IUPAC name is 3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide
PubChem CID75399530
Molecular FormulaC14H17ClFNO4S
Molecular Weight349.81 g/mol
Exact Mass349.06
IUPAC Name3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1COC2(CCCC2)O1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFNO4S/c15-12-7-11(3-4-13(12)16)22(18,19)17-8-10-9-20-14(21-10)5-1-2-6-14/h3-4,7,10,17H,1-2,5-6,8-9H2
InChIKeyNHEXKBMWTHYJPT-UHFFFAOYSA-N
XLogP2.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide (CID 75399530) is 3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide is O=S(=O)(NCC1COC2(CCCC2)O1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide?
The InChIKey is NHEXKBMWTHYJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO4S/c15-12-7-11(3-4-13(12)16)22(18,19)17-8-10-9-20-14(21-10)5-1-2-6-14/h3-4,7,10,17H,1-2,5-6,8-9H2.
What are the key properties of 3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide?
3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide has a molecular weight of 349.81 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 75399530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).