[3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine

C16H19NO3S — CID 64646753

IUPAC[3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H19NO3S/c1-20-16-8-7-14(10-17)9-15(16)12-21(18,19)11-13-5-3-2-4-6-13/h2-9H,10-12,17H2,1H3
InChIKeyHXKLNMADTJFBOR-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.27
Rot. Bonds6

About [3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine

[3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine (PubChem CID 64646753) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is [3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine
PubChem CID64646753
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name[3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H19NO3S/c1-20-16-8-7-14(10-17)9-15(16)12-21(18,19)11-13-5-3-2-4-6-13/h2-9H,10-12,17H2,1H3
InChIKeyHXKLNMADTJFBOR-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

[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine
CID 65343819
[4-methoxy-3-(propylsulfonylmethyl)phenyl]methanamine
CID 64646888
[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64645567
[3-[(4-chlorophenyl)sulfonylmethyl]-4-methoxyphenyl]methanamine
CID 64640596
[3-(cyclohexylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64673615
[4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine
CID 106496038
[5-(benzylsulfinylmethyl)-2-methoxyphenyl]methanamine
CID 81329220
[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine
CID 65344155
4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline
CID 62770354
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
[4-methoxy-3-(3-phenylpropoxy)phenyl]methanamine
CID 22685843
[3-methoxy-4-(3-phenylpropoxy)phenyl]methanamine
CID 7139503

Frequently Asked Questions

What is the IUPAC name of [3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine?
The IUPAC name of [3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine (CID 64646753) is [3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine.
What is the SMILES notation for [3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine?
The canonical SMILES for [3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine is COc1ccc(CN)cc1CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of [3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine?
The InChIKey is HXKLNMADTJFBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-20-16-8-7-14(10-17)9-15(16)12-21(18,19)11-13-5-3-2-4-6-13/h2-9H,10-12,17H2,1H3.
What are the key properties of [3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine?
[3-(benzylsulfonylmethyl)-4-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 [3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine is sourced from PubChem (CID 64646753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).