[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine

C16H19NO3S — CID 65343819

IUPAC[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine
SMILESCOc1ccc(CS(=O)(=O)Cc2ccccc2)cc1CN
InChIInChI=1S/C16H19NO3S/c1-20-16-8-7-14(9-15(16)10-17)12-21(18,19)11-13-5-3-2-4-6-13/h2-9H,10-12,17H2,1H3
InChIKeyKIUGZOIBDWQQPY-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.27
Rot. Bonds6

About [5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine

[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine (PubChem CID 65343819) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is [5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine
PubChem CID65343819
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine
SMILESCOc1ccc(CS(=O)(=O)Cc2ccccc2)cc1CN
InChIInChI=1S/C16H19NO3S/c1-20-16-8-7-14(9-15(16)10-17)12-21(18,19)11-13-5-3-2-4-6-13/h2-9H,10-12,17H2,1H3
InChIKeyKIUGZOIBDWQQPY-UHFFFAOYSA-N
XLogP2.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64646753
[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine
CID 65344155
[5-(benzylsulfinylmethyl)-2-methoxyphenyl]methanamine
CID 81329220
[2-methoxy-5-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
CID 65343771
[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenyl]methanamine
CID 65340886
[4-methoxy-3-(propylsulfonylmethyl)phenyl]methanamine
CID 64646888
[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64645567
2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
CID 62769862
[2-methoxy-5-(methylsulfinylmethyl)phenyl]methanamine
CID 81332900
[2-methoxy-4-(methylsulfonylmethyl)phenyl]methanamine
CID 106794463
ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate
CID 106794457
[5-[(2-bromophenyl)methoxymethyl]-2-methoxyphenyl]methanamine
CID 82827758

Frequently Asked Questions

What is the IUPAC name of [5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine?
The IUPAC name of [5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine (CID 65343819) is [5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine.
What is the SMILES notation for [5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine?
The canonical SMILES for [5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine is COc1ccc(CS(=O)(=O)Cc2ccccc2)cc1CN.
What is the InChIKey of [5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine?
The InChIKey is KIUGZOIBDWQQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-20-16-8-7-14(9-15(16)10-17)12-21(18,19)11-13-5-3-2-4-6-13/h2-9H,10-12,17H2,1H3.
What are the key properties of [5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine?
[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine has a molecular weight of 305.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine is sourced from PubChem (CID 65343819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).