5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid

C19H17NO4S — CID 141001550

IUPAC5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(N(Cc2ccccc2)c2ccccc2)ccc1O
InChIInChI=1S/C19H17NO4S/c21-18-12-11-17(13-19(18)25(22,23)24)20(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13,21H,14H2,(H,22,23,24)
InChIKeyKJBUSBOYSMFHQD-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.98
Rot. Bonds5

About 5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid

5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid (PubChem CID 141001550) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid
PubChem CID141001550
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(N(Cc2ccccc2)c2ccccc2)ccc1O
InChIInChI=1S/C19H17NO4S/c21-18-12-11-17(13-19(18)25(22,23)24)20(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13,21H,14H2,(H,22,23,24)
InChIKeyKJBUSBOYSMFHQD-UHFFFAOYSA-N
XLogP3.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(N-benzyl-3-hydroxyanilino)phenol
CID 86210696
N-benzyl-3-chloro-N-phenylaniline
CID 13283792
2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione
CID 59994776
4-(N-benzyl-4-formylanilino)benzaldehyde
CID 18955916
2,5-dihydroxy-4-phenylbenzenesulfonic acid
CID 168873086
benzyl(sulfo)sulfamic acid
CID 54427947
N-benzyl-N-(3,5-diphenylphenyl)-3,5-diphenylaniline
CID 134262974
5-benzyl-2-hydroxybenzene-1,3-disulfonic acid
CID 19033766
4-N-[[3-[(N-(4-aminophenyl)anilino)methyl]phenyl]methyl]-4-N-phenylbenzene-1,4-diamine
CID 129240505
N-benzyl-N-(3,4-dihydroxyphenyl)propanamide
CID 67853659
N,N-diphenyl-4-[4-[4-[(N-phenylanilino)methyl]phenyl]phenyl]aniline
CID 155085132
2-[(N-naphthalen-2-ylanilino)methyl]-4-nitrophenol
CID 4598478

Frequently Asked Questions

What is the IUPAC name of 5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid?
The IUPAC name of 5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid (CID 141001550) is 5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid is O=S(=O)(O)c1cc(N(Cc2ccccc2)c2ccccc2)ccc1O.
What is the InChIKey of 5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid?
The InChIKey is KJBUSBOYSMFHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c21-18-12-11-17(13-19(18)25(22,23)24)20(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13,21H,14H2,(H,22,23,24).
What are the key properties of 5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid?
5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid has a molecular weight of 355.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 141001550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).