4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid

C11H16ClNO3S — CID 134087004

IUPAC4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNCc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClNO3S/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-17(14,15)16/h3-6,13H,1-2,7-9H2,(H,14,15,16)
InChIKeyULOAXZJPYHVLSJ-UHFFFAOYSA-N
MW277.77 g/mol
LogP2.10
Rot. Bonds7

About 4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid

4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid (PubChem CID 134087004) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
PubChem CID134087004
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNCc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClNO3S/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-17(14,15)16/h3-6,13H,1-2,7-9H2,(H,14,15,16)
InChIKeyULOAXZJPYHVLSJ-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
CID 11976877
3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid
CID 11673206
3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
CID 58691913
3-[(4-chlorophenyl)methylamino]propan-1-ol;hydrochloride
CID 47000639
4-[(4-chlorophenyl)methylamino]butanamide
CID 60865007
2-[(4-aminophenyl)methylamino]ethanesulfonic acid
CID 21407783
2-[(3-chlorophenyl)methylamino]ethanesulfonic acid
CID 18439273
N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215378
4-[(4-chlorophenyl)methylamino]-N,N-dimethylbutanamide
CID 54941099

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid?
The IUPAC name of 4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid (CID 134087004) is 4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid is O=S(=O)(O)CCCCNCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid?
The InChIKey is ULOAXZJPYHVLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-17(14,15)16/h3-6,13H,1-2,7-9H2,(H,14,15,16).
What are the key properties of 4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid?
4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid has a molecular weight of 277.77 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid is sourced from PubChem (CID 134087004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).