N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine

C16H22ClNO3S — CID 138021100

IUPACN-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine
SMILESCS(=O)(=O)c1ccc(CNC2CCOC23CCCC3)cc1Cl
InChIInChI=1S/C16H22ClNO3S/c1-22(19,20)14-5-4-12(10-13(14)17)11-18-15-6-9-21-16(15)7-2-3-8-16/h4-5,10,15,18H,2-3,6-9,11H2,1H3
InChIKeyYBMCLDZBXMUJNL-UHFFFAOYSA-N
MW343.88 g/mol
LogP2.93
Rot. Bonds4

About N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine

N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine (PubChem CID 138021100) has the molecular formula C16H22ClNO3S and a molecular weight of 343.88 g/mol. Its IUPAC name is N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine
PubChem CID138021100
Molecular FormulaC16H22ClNO3S
Molecular Weight343.88 g/mol
Exact Mass343.10
IUPAC NameN-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine
SMILESCS(=O)(=O)c1ccc(CNC2CCOC23CCCC3)cc1Cl
InChIInChI=1S/C16H22ClNO3S/c1-22(19,20)14-5-4-12(10-13(14)17)11-18-15-6-9-21-16(15)7-2-3-8-16/h4-5,10,15,18H,2-3,6-9,11H2,1H3
InChIKeyYBMCLDZBXMUJNL-UHFFFAOYSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine?
The IUPAC name of N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine (CID 138021100) is N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine.
What is the SMILES notation for N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine?
The canonical SMILES for N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine is CS(=O)(=O)c1ccc(CNC2CCOC23CCCC3)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine?
The InChIKey is YBMCLDZBXMUJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3S/c1-22(19,20)14-5-4-12(10-13(14)17)11-18-15-6-9-21-16(15)7-2-3-8-16/h4-5,10,15,18H,2-3,6-9,11H2,1H3.
What are the key properties of N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine?
N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine has a molecular weight of 343.88 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-oxaspiro[4.4]nonan-4-amine is sourced from PubChem (CID 138021100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).