N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline

C16H17NO2S — CID 60816642

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCC2Cc3ccccc32)cc1
InChIInChI=1S/C16H17NO2S/c1-20(18,19)15-8-6-14(7-9-15)17-11-13-10-12-4-2-3-5-16(12)13/h2-9,13,17H,10-11H2,1H3
InChIKeyUPGDHMHNEQYTJD-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.84
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline (PubChem CID 60816642) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline
PubChem CID60816642
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCC2Cc3ccccc32)cc1
InChIInChI=1S/C16H17NO2S/c1-20(18,19)15-8-6-14(7-9-15)17-11-13-10-12-4-2-3-5-16(12)13/h2-9,13,17H,10-11H2,1H3
InChIKeyUPGDHMHNEQYTJD-UHFFFAOYSA-N
XLogP2.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylamino]-N,N-dimethylpyridine-3-sulfonamide
CID 97256716
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid
CID 81282709
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)-2,6-diethylaniline
CID 66418127
N-[(2-cyclopropylphenyl)methyl]-4-methylsulfonylaniline
CID 79969795
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
(1S)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine
CID 97327684
(1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine
CID 97327682
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline
CID 66417729
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline
CID 66419291
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610930
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-tert-butylaniline
CID 66419104

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline (CID 60816642) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(NCC2Cc3ccccc32)cc1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline?
The InChIKey is UPGDHMHNEQYTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-20(18,19)15-8-6-14(7-9-15)17-11-13-10-12-4-2-3-5-16(12)13/h2-9,13,17H,10-11H2,1H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline has a molecular weight of 287.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline is sourced from PubChem (CID 60816642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).