3-(benzenesulfonylmethyl)-5-methoxyaniline

C14H15NO3S — CID 81155112

IUPAC3-(benzenesulfonylmethyl)-5-methoxyaniline
SMILESCOc1cc(N)cc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H15NO3S/c1-18-13-8-11(7-12(15)9-13)10-19(16,17)14-5-3-2-4-6-14/h2-9H,10,15H2,1H3
InChIKeyRVDNUBQBQFDITR-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.25
Rot. Bonds4

About 3-(benzenesulfonylmethyl)-5-methoxyaniline

3-(benzenesulfonylmethyl)-5-methoxyaniline (PubChem CID 81155112) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-5-methoxyaniline
PubChem CID81155112
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name3-(benzenesulfonylmethyl)-5-methoxyaniline
SMILESCOc1cc(N)cc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H15NO3S/c1-18-13-8-11(7-12(15)9-13)10-19(16,17)14-5-3-2-4-6-14/h2-9H,10,15H2,1H3
InChIKeyRVDNUBQBQFDITR-UHFFFAOYSA-N
XLogP2.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.25
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

1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline
CID 115980924
3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444318
3-methoxy-5-(phenylsulfanylmethyl)aniline
CID 81150568
methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate
CID 81154697
2-(benzenesulfonylmethyl)-4-methoxybenzonitrile
CID 11808311
4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene
CID 141296183
3-methoxy-5-phenylmethoxyaniline
CID 12658785
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987
3-methoxy-5-[[methyl(3-phenylpropyl)amino]methyl]aniline
CID 81146091
2-[4-(benzenesulfonylmethyl)phenyl]ethyl-trimethoxysilane
CID 90226834
3-(fluoromethyl)-5-methoxyaniline
CID 90226418

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-5-methoxyaniline?
The IUPAC name of 3-(benzenesulfonylmethyl)-5-methoxyaniline (CID 81155112) is 3-(benzenesulfonylmethyl)-5-methoxyaniline.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-5-methoxyaniline?
The canonical SMILES for 3-(benzenesulfonylmethyl)-5-methoxyaniline is COc1cc(N)cc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-5-methoxyaniline?
The InChIKey is RVDNUBQBQFDITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-18-13-8-11(7-12(15)9-13)10-19(16,17)14-5-3-2-4-6-14/h2-9H,10,15H2,1H3.
What are the key properties of 3-(benzenesulfonylmethyl)-5-methoxyaniline?
3-(benzenesulfonylmethyl)-5-methoxyaniline has a molecular weight of 277.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-5-methoxyaniline is sourced from PubChem (CID 81155112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).