N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline

C17H21NO3S — CID 170160231

IUPACN-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline
SMILESCOc1ccc(CNc2ccc([C@H](C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H21NO3S/c1-13(22(3,19)20)15-6-8-16(9-7-15)18-12-14-4-10-17(21-2)11-5-14/h4-11,13,18H,12H2,1-3H3/t13-/m0/s1
InChIKeyAUBSZKPLKIQADC-ZDUSSCGKSA-N
MW319.43 g/mol
LogP3.41
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline

N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline (PubChem CID 170160231) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline
PubChem CID170160231
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline
SMILESCOc1ccc(CNc2ccc([C@H](C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H21NO3S/c1-13(22(3,19)20)15-6-8-16(9-7-15)18-12-14-4-10-17(21-2)11-5-14/h4-11,13,18H,12H2,1-3H3/t13-/m0/s1
InChIKeyAUBSZKPLKIQADC-ZDUSSCGKSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 34884368
4-[(4-methoxyanilino)methyl]-N,N-dimethylaniline
CID 855075
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
4-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 43734131
4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 142720853
N-[(4-cyclopropylphenyl)methyl]-4-methoxyaniline
CID 79979621
2-[4-(benzylamino)phenyl]-N-(4-methoxyphenyl)acetamide
CID 46045417
N-[(4-methoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799583
N-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 796206
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
N-[4-[(4-methoxyphenyl)methylamino]phenyl]-3-methylbenzenesulfonamide
CID 112982764
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CID 70939276

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline (CID 170160231) is N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline is COc1ccc(CNc2ccc([C@H](C)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline?
The InChIKey is AUBSZKPLKIQADC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-13(22(3,19)20)15-6-8-16(9-7-15)18-12-14-4-10-17(21-2)11-5-14/h4-11,13,18H,12H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline?
N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline has a molecular weight of 319.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline is sourced from PubChem (CID 170160231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).