N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine

C15H22ClNO3S — CID 83168460

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCc2c(Cl)cccc2S(C)(=O)=O)CCO1
InChIInChI=1S/C15H22ClNO3S/c1-15(2)9-11(7-8-20-15)17-10-12-13(16)5-4-6-14(12)21(3,18)19/h4-6,11,17H,7-10H2,1-3H3
InChIKeyBMAKRFWXERERNS-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.79
Rot. Bonds4

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine (PubChem CID 83168460) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine
PubChem CID83168460
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCc2c(Cl)cccc2S(C)(=O)=O)CCO1
InChIInChI=1S/C15H22ClNO3S/c1-15(2)9-11(7-8-20-15)17-10-12-13(16)5-4-6-14(12)21(3,18)19/h4-6,11,17H,7-10H2,1-3H3
InChIKeyBMAKRFWXERERNS-UHFFFAOYSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine (CID 83168460) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine is CC1(C)CC(NCc2c(Cl)cccc2S(C)(=O)=O)CCO1.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine?
The InChIKey is BMAKRFWXERERNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-15(2)9-11(7-8-20-15)17-10-12-13(16)5-4-6-14(12)21(3,18)19/h4-6,11,17H,7-10H2,1-3H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine has a molecular weight of 331.87 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 83168460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).