2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid

C25H44N2O4S — CID 154102471

IUPAC2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cc(C)cc(N)c1S(=O)(=O)O
InChIInChI=1S/C25H44N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)27-23-20-21(2)19-22(26)25(23)32(29,30)31/h19-20H,3-18,26H2,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyRTGWIFXXIBLLQU-UHFFFAOYSA-N
MW468.70 g/mol
LogP7.02
Rot. Bonds18

About 2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid

2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid (PubChem CID 154102471) has the molecular formula C25H44N2O4S and a molecular weight of 468.70 g/mol. Its IUPAC name is 2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid
PubChem CID154102471
Molecular FormulaC25H44N2O4S
Molecular Weight468.70 g/mol
Exact Mass468.30
IUPAC Name2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cc(C)cc(N)c1S(=O)(=O)O
InChIInChI=1S/C25H44N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)27-23-20-21(2)19-22(26)25(23)32(29,30)31/h19-20H,3-18,26H2,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyRTGWIFXXIBLLQU-UHFFFAOYSA-N
XLogP7.02
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-methylphenyl)heptanamide
CID 114752035
N-(2-aminophenyl)octadecanamide
CID 68839220
N-(2-bromo-5-methylphenyl)decanamide
CID 82757665
N-(2-amino-4-bromophenyl)nonanamide
CID 65449103
N-(2,5-dimethylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54792025
N-(2-methoxy-5-methylphenyl)dodecanamide
CID 4196048
N-(2-hydroxy-4,5-dimethylphenyl)tetradecanamide
CID 20778606
N-(4-hydroxy-2,3,5-trimethylphenyl)undecanamide
CID 19788174
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)octanamide
CID 43548138
N-(2-amino-4-methoxyphenyl)nonanamide
CID 65449480
N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide
CID 4180295
N-(4,6-dimethyl-2-pyridinyl)nonanamide
CID 4047413

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid?
The IUPAC name of 2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid (CID 154102471) is 2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid?
The canonical SMILES for 2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)Nc1cc(C)cc(N)c1S(=O)(=O)O.
What is the InChIKey of 2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid?
The InChIKey is RTGWIFXXIBLLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)27-23-20-21(2)19-22(26)25(23)32(29,30)31/h19-20H,3-18,26H2,1-2H3,(H,27,28)(H,29,30,31).
What are the key properties of 2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid?
2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid has a molecular weight of 468.70 g/mol, XLogP of 7.02, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-6-(octadecanoylamino)benzenesulfonic acid is sourced from PubChem (CID 154102471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).