2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid

C18H23NO4S — CID 88817471

IUPAC2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid
SMILESCCCCN(Cc1ccccc1S(=O)(=O)O)c1cccc(OC)c1
InChIInChI=1S/C18H23NO4S/c1-3-4-12-19(16-9-7-10-17(13-16)23-2)14-15-8-5-6-11-18(15)24(20,21)22/h5-11,13H,3-4,12,14H2,1-2H3,(H,20,21,22)
InChIKeyIZZMNZMOZWAJFE-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.75
Rot. Bonds8

About 2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid

2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid (PubChem CID 88817471) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid
PubChem CID88817471
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid
SMILESCCCCN(Cc1ccccc1S(=O)(=O)O)c1cccc(OC)c1
InChIInChI=1S/C18H23NO4S/c1-3-4-12-19(16-9-7-10-17(13-16)23-2)14-15-8-5-6-11-18(15)24(20,21)22/h5-11,13H,3-4,12,14H2,1-2H3,(H,20,21,22)
InChIKeyIZZMNZMOZWAJFE-UHFFFAOYSA-N
XLogP3.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 138518668
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CID 82318197
1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid
CID 21418910
dipotassium;3-(dibutylamino)phenol;N,N-dibutyl-3-methoxyaniline;hydride;iodomethane;oxido formate
CID 159935378
3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate
CID 171149360
N-decyl-4-methoxy-N-(naphthalen-1-ylmethyl)aniline
CID 154621195
N'-(3-methoxyphenyl)-N'-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190455
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312

Frequently Asked Questions

What is the IUPAC name of 2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid (CID 88817471) is 2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid is CCCCN(Cc1ccccc1S(=O)(=O)O)c1cccc(OC)c1.
What is the InChIKey of 2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid?
The InChIKey is IZZMNZMOZWAJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-3-4-12-19(16-9-7-10-17(13-16)23-2)14-15-8-5-6-11-18(15)24(20,21)22/h5-11,13H,3-4,12,14H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid?
2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid has a molecular weight of 349.45 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid is sourced from PubChem (CID 88817471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).