2-dodecylsulfonylaniline

C18H31NO2S — CID 19779074

IUPAC2-dodecylsulfonylaniline
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccccc1N
InChIInChI=1S/C18H31NO2S/c1-2-3-4-5-6-7-8-9-10-13-16-22(20,21)18-15-12-11-14-17(18)19/h11-12,14-15H,2-10,13,16,19H2,1H3
InChIKeyKOLPODBXNZAJHR-UHFFFAOYSA-N
MW325.52 g/mol
LogP4.96
Rot. Bonds12

About 2-dodecylsulfonylaniline

2-dodecylsulfonylaniline (PubChem CID 19779074) has the molecular formula C18H31NO2S and a molecular weight of 325.52 g/mol. Its IUPAC name is 2-dodecylsulfonylaniline.

Molecular Properties

Compound Name2-dodecylsulfonylaniline
PubChem CID19779074
Molecular FormulaC18H31NO2S
Molecular Weight325.52 g/mol
Exact Mass325.21
IUPAC Name2-dodecylsulfonylaniline
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccccc1N
InChIInChI=1S/C18H31NO2S/c1-2-3-4-5-6-7-8-9-10-13-16-22(20,21)18-15-12-11-14-17(18)19/h11-12,14-15H,2-10,13,16,19H2,1H3
InChIKeyKOLPODBXNZAJHR-UHFFFAOYSA-N
XLogP4.96
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.96
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-nonylsulfonylaniline
CID 81184082
4-nonylsulfonylpyridin-3-amine
CID 55035695
5-fluoro-2-octylsulfonylaniline
CID 81185523
4-(2-aminophenyl)sulfonylbutylphosphonic acid
CID 19044113
1-pentylsulfonyl-2-phenylbenzene
CID 69120120
2-(2-tert-butylsulfonylethylsulfonyl)aniline
CID 106728928
4-(2-aminophenyl)sulfonyl-N-methylbutanamide
CID 63889973
3-fluoro-4-hexylsulfonylaniline
CID 81191687
2-amino-N-(3-hexoxypropyl)benzenesulfonamide
CID 58720589
(2-dodecylsulfonylphenoxy) benzenesulfonate
CID 86758521
4-hexylsulfonyl-3-methoxyaniline
CID 81206633
1-hexylsulfonyl-4-phenylbenzene
CID 69120078

Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfonylaniline?
The IUPAC name of 2-dodecylsulfonylaniline (CID 19779074) is 2-dodecylsulfonylaniline.
What is the SMILES notation for 2-dodecylsulfonylaniline?
The canonical SMILES for 2-dodecylsulfonylaniline is CCCCCCCCCCCCS(=O)(=O)c1ccccc1N.
What is the InChIKey of 2-dodecylsulfonylaniline?
The InChIKey is KOLPODBXNZAJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2S/c1-2-3-4-5-6-7-8-9-10-13-16-22(20,21)18-15-12-11-14-17(18)19/h11-12,14-15H,2-10,13,16,19H2,1H3.
What are the key properties of 2-dodecylsulfonylaniline?
2-dodecylsulfonylaniline has a molecular weight of 325.52 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfonylaniline is sourced from PubChem (CID 19779074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).