4-methyl-2-nonylsulfonylaniline

C16H27NO2S — CID 81184082

IUPAC4-methyl-2-nonylsulfonylaniline
SMILESCCCCCCCCCS(=O)(=O)c1cc(C)ccc1N
InChIInChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-12-20(18,19)16-13-14(2)10-11-15(16)17/h10-11,13H,3-9,12,17H2,1-2H3
InChIKeyIAXUBBVSESEBLE-UHFFFAOYSA-N
MW297.46 g/mol
LogP4.10
Rot. Bonds9

About 4-methyl-2-nonylsulfonylaniline

4-methyl-2-nonylsulfonylaniline (PubChem CID 81184082) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 4-methyl-2-nonylsulfonylaniline.

Molecular Properties

Compound Name4-methyl-2-nonylsulfonylaniline
PubChem CID81184082
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name4-methyl-2-nonylsulfonylaniline
SMILESCCCCCCCCCS(=O)(=O)c1cc(C)ccc1N
InChIInChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-12-20(18,19)16-13-14(2)10-11-15(16)17/h10-11,13H,3-9,12,17H2,1-2H3
InChIKeyIAXUBBVSESEBLE-UHFFFAOYSA-N
XLogP4.10
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline
CID 115519811
2-dodecylsulfonylaniline
CID 19779074
4-(2-amino-5-methylphenyl)sulfonyl-N-methylbutanamide
CID 81183828
2-butylsulfonyl-1-chloro-4-methylbenzene
CID 159505087
4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline
CID 112592654
5-fluoro-2-octylsulfonylaniline
CID 81185523
3-fluoro-4-hexylsulfonylaniline
CID 81191687
4-nonylsulfonylpyridin-3-amine
CID 55035695
2-(2-butoxyethylsulfonyl)-5-methylaniline
CID 81191854
5-(2,5-dimethylphenyl)sulfonylpentan-1-ol
CID 111104889
4-methyl-2-pentan-3-ylsulfonylaniline
CID 81183821
6-(2-amino-5-ethoxyphenyl)sulfonylhexan-1-ol
CID 107707390

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nonylsulfonylaniline?
The IUPAC name of 4-methyl-2-nonylsulfonylaniline (CID 81184082) is 4-methyl-2-nonylsulfonylaniline.
What is the SMILES notation for 4-methyl-2-nonylsulfonylaniline?
The canonical SMILES for 4-methyl-2-nonylsulfonylaniline is CCCCCCCCCS(=O)(=O)c1cc(C)ccc1N.
What is the InChIKey of 4-methyl-2-nonylsulfonylaniline?
The InChIKey is IAXUBBVSESEBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-12-20(18,19)16-13-14(2)10-11-15(16)17/h10-11,13H,3-9,12,17H2,1-2H3.
What are the key properties of 4-methyl-2-nonylsulfonylaniline?
4-methyl-2-nonylsulfonylaniline has a molecular weight of 297.46 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nonylsulfonylaniline is sourced from PubChem (CID 81184082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).