4-hexylsulfonyl-3-methoxyaniline

C13H21NO3S — CID 81206633

IUPAC4-hexylsulfonyl-3-methoxyaniline
SMILESCCCCCCS(=O)(=O)c1ccc(N)cc1OC
InChIInChI=1S/C13H21NO3S/c1-3-4-5-6-9-18(15,16)13-8-7-11(14)10-12(13)17-2/h7-8,10H,3-6,9,14H2,1-2H3
InChIKeyJWQAINCELPSUCK-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.63
Rot. Bonds7

About 4-hexylsulfonyl-3-methoxyaniline

4-hexylsulfonyl-3-methoxyaniline (PubChem CID 81206633) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-hexylsulfonyl-3-methoxyaniline.

Molecular Properties

Compound Name4-hexylsulfonyl-3-methoxyaniline
PubChem CID81206633
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-hexylsulfonyl-3-methoxyaniline
SMILESCCCCCCS(=O)(=O)c1ccc(N)cc1OC
InChIInChI=1S/C13H21NO3S/c1-3-4-5-6-9-18(15,16)13-8-7-11(14)10-12(13)17-2/h7-8,10H,3-6,9,14H2,1-2H3
InChIKeyJWQAINCELPSUCK-UHFFFAOYSA-N
XLogP2.63
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonyl-3-methoxyaniline
CID 81207779
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708
3-methoxy-4-(4-methylpentylsulfonyl)aniline
CID 83163001
3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
CID 103416112
3-fluoro-4-hexylsulfonylaniline
CID 81191687
3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200862
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline
CID 81206714
4-amino-N-butan-2-yl-N-butyl-2-methoxybenzenesulfonamide
CID 61111653
5-fluoro-2-octylsulfonylaniline
CID 81185523
1-[2-(4-amino-2-methoxyphenyl)sulfonylethyl]pyridin-2-one
CID 82899915

Frequently Asked Questions

What is the IUPAC name of 4-hexylsulfonyl-3-methoxyaniline?
The IUPAC name of 4-hexylsulfonyl-3-methoxyaniline (CID 81206633) is 4-hexylsulfonyl-3-methoxyaniline.
What is the SMILES notation for 4-hexylsulfonyl-3-methoxyaniline?
The canonical SMILES for 4-hexylsulfonyl-3-methoxyaniline is CCCCCCS(=O)(=O)c1ccc(N)cc1OC.
What is the InChIKey of 4-hexylsulfonyl-3-methoxyaniline?
The InChIKey is JWQAINCELPSUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-4-5-6-9-18(15,16)13-8-7-11(14)10-12(13)17-2/h7-8,10H,3-6,9,14H2,1-2H3.
What are the key properties of 4-hexylsulfonyl-3-methoxyaniline?
4-hexylsulfonyl-3-methoxyaniline has a molecular weight of 271.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfonyl-3-methoxyaniline is sourced from PubChem (CID 81206633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).