4-benzylsulfonyl-3-methoxyaniline

C14H15NO3S — CID 81207616

IUPAC4-benzylsulfonyl-3-methoxyaniline
SMILESCOc1cc(N)ccc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H15NO3S/c1-18-13-9-12(15)7-8-14(13)19(16,17)10-11-5-3-2-4-6-11/h2-9H,10,15H2,1H3
InChIKeyJWBPBDFNZMGHLR-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.25
Rot. Bonds4

About 4-benzylsulfonyl-3-methoxyaniline

4-benzylsulfonyl-3-methoxyaniline (PubChem CID 81207616) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-benzylsulfonyl-3-methoxyaniline.

Molecular Properties

Compound Name4-benzylsulfonyl-3-methoxyaniline
PubChem CID81207616
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name4-benzylsulfonyl-3-methoxyaniline
SMILESCOc1cc(N)ccc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H15NO3S/c1-18-13-9-12(15)7-8-14(13)19(16,17)10-11-5-3-2-4-6-11/h2-9H,10,15H2,1H3
InChIKeyJWBPBDFNZMGHLR-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

4-ethylsulfonyl-3-methoxyaniline
CID 81207779
4-amino-N-benzyl-2-methoxy-N-methylbenzenesulfonamide
CID 43258003
4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline
CID 81206714
4-(cyclohexylmethylsulfonyl)-3-methoxyaniline
CID 81206561
4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline
CID 114350238
4-hexylsulfonyl-3-methoxyaniline
CID 81206633
3-methoxy-4-(4-methylpentylsulfonyl)aniline
CID 83163001
3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline
CID 81182142
1-[2-(4-amino-2-methoxyphenyl)sulfonylethyl]pyridin-2-one
CID 82899915
4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline
CID 81184857
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
4-benzyl-3-methoxyaniline
CID 22599955

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-3-methoxyaniline?
The IUPAC name of 4-benzylsulfonyl-3-methoxyaniline (CID 81207616) is 4-benzylsulfonyl-3-methoxyaniline.
What is the SMILES notation for 4-benzylsulfonyl-3-methoxyaniline?
The canonical SMILES for 4-benzylsulfonyl-3-methoxyaniline is COc1cc(N)ccc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 4-benzylsulfonyl-3-methoxyaniline?
The InChIKey is JWBPBDFNZMGHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-18-13-9-12(15)7-8-14(13)19(16,17)10-11-5-3-2-4-6-11/h2-9H,10,15H2,1H3.
What are the key properties of 4-benzylsulfonyl-3-methoxyaniline?
4-benzylsulfonyl-3-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 4-benzylsulfonyl-3-methoxyaniline is sourced from PubChem (CID 81207616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).