3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline

C20H19NO3S — CID 169408826

IUPAC3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline
SMILESCS(=O)(=O)c1cccc(-c2cc(N)ccc2OCc2ccccc2)c1
InChIInChI=1S/C20H19NO3S/c1-25(22,23)18-9-5-8-16(12-18)19-13-17(21)10-11-20(19)24-14-15-6-3-2-4-7-15/h2-13H,14,21H2,1H3
InChIKeyOWOLOINXPSIIHW-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.92
Rot. Bonds5

About 3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline

3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline (PubChem CID 169408826) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline
PubChem CID169408826
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline
SMILESCS(=O)(=O)c1cccc(-c2cc(N)ccc2OCc2ccccc2)c1
InChIInChI=1S/C20H19NO3S/c1-25(22,23)18-9-5-8-16(12-18)19-13-17(21)10-11-20(19)24-14-15-6-3-2-4-7-15/h2-13H,14,21H2,1H3
InChIKeyOWOLOINXPSIIHW-UHFFFAOYSA-N
XLogP3.92
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-4-phenylmethoxyaniline
CID 169408827
5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile
CID 175686471
4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
CID 170459918
3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde
CID 176513470
ethanamine;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174428998
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
N-[3-[2-(2-phenylmethoxyphenyl)phenyl]phenyl]sulfonylacetamide
CID 10095630
6-(2-phenylmethoxyphenyl)naphthalen-2-amine
CID 172868680
3-(3-aminophenyl)-4-ethoxyaniline
CID 68787828
3-methoxy-4-phenylmethoxyaniline
CID 27226
(3-phenyl-4-phenylmethoxyphenyl)methanol
CID 164896135
2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline
CID 82828789

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline?
The IUPAC name of 3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline (CID 169408826) is 3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline?
The canonical SMILES for 3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline is CS(=O)(=O)c1cccc(-c2cc(N)ccc2OCc2ccccc2)c1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline?
The InChIKey is OWOLOINXPSIIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-25(22,23)18-9-5-8-16(12-18)19-13-17(21)10-11-20(19)24-14-15-6-3-2-4-7-15/h2-13H,14,21H2,1H3.
What are the key properties of 3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline?
3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline has a molecular weight of 353.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline is sourced from PubChem (CID 169408826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).