(1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine

C19H23NO2S — CID 97327682

IUPAC(1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine
SMILESCCS(=O)(=O)c1ccc([C@H](C)NC[C@@H]2Cc3ccccc32)cc1
InChIInChI=1S/C19H23NO2S/c1-3-23(21,22)18-10-8-15(9-11-18)14(2)20-13-17-12-16-6-4-5-7-19(16)17/h4-11,14,17,20H,3,12-13H2,1-2H3/t14-,17-/m0/s1
InChIKeyHUGXUCRSIVYNKF-YOEHRIQHSA-N
MW329.47 g/mol
LogP3.47
Rot. Bonds6

About (1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine

(1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine (PubChem CID 97327682) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is (1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine
PubChem CID97327682
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name(1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine
SMILESCCS(=O)(=O)c1ccc([C@H](C)NC[C@@H]2Cc3ccccc32)cc1
InChIInChI=1S/C19H23NO2S/c1-3-23(21,22)18-10-8-15(9-11-18)14(2)20-13-17-12-16-6-4-5-7-19(16)17/h4-11,14,17,20H,3,12-13H2,1-2H3/t14-,17-/m0/s1
InChIKeyHUGXUCRSIVYNKF-YOEHRIQHSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine
CID 97327684
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-fluorophenyl)ethanamine
CID 60816464
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine
CID 60816936
(1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine
CID 81405429
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-tert-butylpropanamide
CID 66396184
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)propane-1-sulfonamide
CID 61384267
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline
CID 60816642
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 54921834
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-pentan-3-ylpropanamide
CID 66396391
4-[(1R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methylamino]ethyl]benzenesulfonamide
CID 97113623

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine?
The IUPAC name of (1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine (CID 97327682) is (1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine is CCS(=O)(=O)c1ccc([C@H](C)NC[C@@H]2Cc3ccccc32)cc1.
What is the InChIKey of (1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine?
The InChIKey is HUGXUCRSIVYNKF-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-3-23(21,22)18-10-8-15(9-11-18)14(2)20-13-17-12-16-6-4-5-7-19(16)17/h4-11,14,17,20H,3,12-13H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of (1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine?
(1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine has a molecular weight of 329.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine is sourced from PubChem (CID 97327682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).