3-[(3-methoxyphenyl)sulfonylmethyl]aniline

C14H15NO3S — CID 43444318

IUPAC3-[(3-methoxyphenyl)sulfonylmethyl]aniline
SMILESCOc1cccc(S(=O)(=O)Cc2cccc(N)c2)c1
InChIInChI=1S/C14H15NO3S/c1-18-13-6-3-7-14(9-13)19(16,17)10-11-4-2-5-12(15)8-11/h2-9H,10,15H2,1H3
InChIKeyAQKUSQLRNZLCPU-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.25
Rot. Bonds4

About 3-[(3-methoxyphenyl)sulfonylmethyl]aniline

3-[(3-methoxyphenyl)sulfonylmethyl]aniline (PubChem CID 43444318) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)sulfonylmethyl]aniline
PubChem CID43444318
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name3-[(3-methoxyphenyl)sulfonylmethyl]aniline
SMILESCOc1cccc(S(=O)(=O)Cc2cccc(N)c2)c1
InChIInChI=1S/C14H15NO3S/c1-18-13-6-3-7-14(9-13)19(16,17)10-11-4-2-5-12(15)8-11/h2-9H,10,15H2,1H3
InChIKeyAQKUSQLRNZLCPU-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

3-[(3-methylphenyl)methylsulfonyl]aniline
CID 81180300
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444316
3-[(4-methylphenyl)sulfonylmethyl]aniline
CID 43382291
3-(benzenesulfonylmethyl)-5-methoxyaniline
CID 81155112
3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
3-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43382293
2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072
[3-[(3-methoxyphenyl)sulfonylmethyl]-2-pyridinyl]methanamine
CID 64697383
3-methoxybenzenesulfonamide
CID 14763060

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)sulfonylmethyl]aniline?
The IUPAC name of 3-[(3-methoxyphenyl)sulfonylmethyl]aniline (CID 43444318) is 3-[(3-methoxyphenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-[(3-methoxyphenyl)sulfonylmethyl]aniline?
The canonical SMILES for 3-[(3-methoxyphenyl)sulfonylmethyl]aniline is COc1cccc(S(=O)(=O)Cc2cccc(N)c2)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)sulfonylmethyl]aniline?
The InChIKey is AQKUSQLRNZLCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-18-13-6-3-7-14(9-13)19(16,17)10-11-4-2-5-12(15)8-11/h2-9H,10,15H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)sulfonylmethyl]aniline?
3-[(3-methoxyphenyl)sulfonylmethyl]aniline 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-[(3-methoxyphenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 43444318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).