N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C16H23NO3S — CID 64863699

IUPACN-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCS(=O)(=O)c1ccccc1NC1C2CCOC2C1(C)C
InChIInChI=1S/C16H23NO3S/c1-4-21(18,19)13-8-6-5-7-12(13)17-14-11-9-10-20-15(11)16(14,2)3/h5-8,11,14-15,17H,4,9-10H2,1-3H3
InChIKeyMFZQKCGXVVKXCY-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.71
Rot. Bonds4

About N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64863699) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64863699
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCS(=O)(=O)c1ccccc1NC1C2CCOC2C1(C)C
InChIInChI=1S/C16H23NO3S/c1-4-21(18,19)13-8-6-5-7-12(13)17-14-11-9-10-20-15(11)16(14,2)3/h5-8,11,14-15,17H,4,9-10H2,1-3H3
InChIKeyMFZQKCGXVVKXCY-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870455
N-(2-ethylsulfonylphenyl)oxan-4-amine
CID 43610395
7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864465
N-[2-(difluoromethoxy)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870071
3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylbenzenesulfonamide
CID 64865462
1-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 64865173
N-(2-ethylsulfonylphenyl)cycloheptanamine
CID 43453589
N-(2,5-dibromophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863321
7,7-dimethyl-N-(4-methylphenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870061
N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 113352100
2-ethylsulfonyl-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662154
7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 79762694

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64863699) is N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CCS(=O)(=O)c1ccccc1NC1C2CCOC2C1(C)C.
What is the InChIKey of N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is MFZQKCGXVVKXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-21(18,19)13-8-6-5-7-12(13)17-14-11-9-10-20-15(11)16(14,2)3/h5-8,11,14-15,17H,4,9-10H2,1-3H3.
What are the key properties of N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 309.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64863699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).