3,5-dimethoxy-4-methylsulfonylaniline

C9H13NO4S — CID 84794352

IUPAC3,5-dimethoxy-4-methylsulfonylaniline
SMILESCOc1cc(N)cc(OC)c1S(C)(=O)=O
InChIInChI=1S/C9H13NO4S/c1-13-7-4-6(10)5-8(14-2)9(7)15(3,11)12/h4-5H,10H2,1-3H3
InChIKeyPRUBIGHCDINCBK-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.69
Rot. Bonds3

About 3,5-dimethoxy-4-methylsulfonylaniline

3,5-dimethoxy-4-methylsulfonylaniline (PubChem CID 84794352) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 3,5-dimethoxy-4-methylsulfonylaniline.

Molecular Properties

Compound Name3,5-dimethoxy-4-methylsulfonylaniline
PubChem CID84794352
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name3,5-dimethoxy-4-methylsulfonylaniline
SMILESCOc1cc(N)cc(OC)c1S(C)(=O)=O
InChIInChI=1S/C9H13NO4S/c1-13-7-4-6(10)5-8(14-2)9(7)15(3,11)12/h4-5H,10H2,1-3H3
InChIKeyPRUBIGHCDINCBK-UHFFFAOYSA-N
XLogP0.69
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3,5-dimethoxy-4-methylsulfonylphenyl)propan-1-one
CID 84814063
2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)propan-2-amine
CID 117407303
5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 70611932
O-[(3-fluoro-5-methoxy-4-methylsulfonylphenyl)methyl]hydroxylamine
CID 117375508
(3,6-dimethoxy-2-methylsulfonylphenyl)methanamine
CID 117365219
4-ethylsulfonyl-3-methoxyaniline
CID 81207779
2-(4-amino-2,6-dimethoxyphenyl)acetaldehyde
CID 19736742
2-bromo-6-methoxybenzene-1,4-diamine
CID 10889334
5-amino-2-ethoxy-3-methoxybenzenesulfonic acid
CID 139685877
2,4,6-trimethoxybenzenesulfonohydrazide
CID 96666055
(4-amino-2-methoxyphenyl)methanesulfonic acid
CID 139537446
3-(3-methoxy-2-methylsulfonylphenyl)-1-methylpyrazol-5-amine
CID 117451526

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-methylsulfonylaniline?
The IUPAC name of 3,5-dimethoxy-4-methylsulfonylaniline (CID 84794352) is 3,5-dimethoxy-4-methylsulfonylaniline.
What is the SMILES notation for 3,5-dimethoxy-4-methylsulfonylaniline?
The canonical SMILES for 3,5-dimethoxy-4-methylsulfonylaniline is COc1cc(N)cc(OC)c1S(C)(=O)=O.
What is the InChIKey of 3,5-dimethoxy-4-methylsulfonylaniline?
The InChIKey is PRUBIGHCDINCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-13-7-4-6(10)5-8(14-2)9(7)15(3,11)12/h4-5H,10H2,1-3H3.
What are the key properties of 3,5-dimethoxy-4-methylsulfonylaniline?
3,5-dimethoxy-4-methylsulfonylaniline has a molecular weight of 231.27 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-methylsulfonylaniline is sourced from PubChem (CID 84794352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).