2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid

C31H50N2O6S — CID 67685570

IUPAC2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(C(=O)O)c1.COc1ccc(OC)c(N)c1
InChIInChI=1S/C23H39NO4S.C8H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29(27,28)24-22-18-16-17-21(20-22)23(25)26;1-10-6-3-4-8(11-2)7(9)5-6/h16-18,20,24H,2-15,19H2,1H3,(H,25,26);3-5H,9H2,1-2H3
InChIKeyPIEADOJHKQYUIX-UHFFFAOYSA-N
MW578.82 g/mol
LogP7.89
Rot. Bonds20

About 2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid

2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid (PubChem CID 67685570) has the molecular formula C31H50N2O6S and a molecular weight of 578.82 g/mol. Its IUPAC name is 2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid
PubChem CID67685570
Molecular FormulaC31H50N2O6S
Molecular Weight578.82 g/mol
Exact Mass578.34
IUPAC Name2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(C(=O)O)c1.COc1ccc(OC)c(N)c1
InChIInChI=1S/C23H39NO4S.C8H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29(27,28)24-22-18-16-17-21(20-22)23(25)26;1-10-6-3-4-8(11-2)7(9)5-6/h16-18,20,24H,2-15,19H2,1H3,(H,25,26);3-5H,9H2,1-2H3
InChIKeyPIEADOJHKQYUIX-UHFFFAOYSA-N
XLogP7.89
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.82
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-(octylsulfonylamino)benzoic acid
CID 152726076
N-(3-methoxyphenyl)nonane-1-sulfonamide
CID 43833954
N-(3-amino-4-methoxyphenyl)-3-methoxypropane-1-sulfonamide
CID 63288254
N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]octane-1-sulfonamide
CID 6075879
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
CID 55555216
methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
2-methoxy-5-octoxyaniline
CID 103201140
5-methoxy-2-nonoxyaniline
CID 43128995
N-[4-(2,5-dimethoxyanilino)phenyl]butane-1-sulfonamide
CID 112987904
N-(2,4,6-trimethoxyphenyl)hexadecane-1-sulfonamide
CID 10367516
N-(3-aminophenyl)butane-1-sulfonamide
CID 16778445
N-(3-amino-4-methoxyphenyl)-4-hexadecoxybenzamide
CID 70436318

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid?
The IUPAC name of 2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid (CID 67685570) is 2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid.
What is the SMILES notation for 2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid?
The canonical SMILES for 2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(C(=O)O)c1.COc1ccc(OC)c(N)c1.
What is the InChIKey of 2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid?
The InChIKey is PIEADOJHKQYUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO4S.C8H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29(27,28)24-22-18-16-17-21(20-22)23(25)26;1-10-6-3-4-8(11-2)7(9)5-6/h16-18,20,24H,2-15,19H2,1H3,(H,25,26);3-5H,9H2,1-2H3.
What are the key properties of 2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid?
2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid has a molecular weight of 578.82 g/mol, XLogP of 7.89, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxyaniline;3-(hexadecylsulfonylamino)benzoic acid is sourced from PubChem (CID 67685570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).