3-[(4-chlorophenyl)methylamino]benzenesulfonic acid

C13H12ClNO3S — CID 12852935

IUPAC3-[(4-chlorophenyl)methylamino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H12ClNO3S/c14-11-6-4-10(5-7-11)9-15-12-2-1-3-13(8-12)19(16,17)18/h1-8,15H,9H2,(H,16,17,18)
InChIKeyGDHAMLFCXGWPMU-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.20
Rot. Bonds4

About 3-[(4-chlorophenyl)methylamino]benzenesulfonic acid

3-[(4-chlorophenyl)methylamino]benzenesulfonic acid (PubChem CID 12852935) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]benzenesulfonic acid
PubChem CID12852935
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name3-[(4-chlorophenyl)methylamino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H12ClNO3S/c14-11-6-4-10(5-7-11)9-15-12-2-1-3-13(8-12)19(16,17)18/h1-8,15H,9H2,(H,16,17,18)
InChIKeyGDHAMLFCXGWPMU-UHFFFAOYSA-N
XLogP3.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-methylaniline
CID 15533172
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
4-[(3-sulfamoylanilino)methyl]benzamide
CID 43761254
N-[4-[(4-chlorophenyl)methylamino]phenyl]benzenesulfonamide
CID 112982611
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
3-[(3-chloro-4-methylphenyl)methylamino]-N-methylbenzenesulfonamide
CID 106816341
4-[(3-methylsulfonylanilino)methyl]benzamide
CID 60713201
3-chloro-N-[(4-iodophenyl)methyl]aniline
CID 65477156
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 60943058
3-[(3,4-dichlorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 43688481
3-(benzylamino)-N-methylbenzenesulfonamide
CID 43688532

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]benzenesulfonic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]benzenesulfonic acid (CID 12852935) is 3-[(4-chlorophenyl)methylamino]benzenesulfonic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]benzenesulfonic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]benzenesulfonic acid is O=S(=O)(O)c1cccc(NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]benzenesulfonic acid?
The InChIKey is GDHAMLFCXGWPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c14-11-6-4-10(5-7-11)9-15-12-2-1-3-13(8-12)19(16,17)18/h1-8,15H,9H2,(H,16,17,18).
What are the key properties of 3-[(4-chlorophenyl)methylamino]benzenesulfonic acid?
3-[(4-chlorophenyl)methylamino]benzenesulfonic acid has a molecular weight of 297.76 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]benzenesulfonic acid is sourced from PubChem (CID 12852935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).