2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid

C17H21NO3S — CID 88647383

IUPAC2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(CCc1ccccc1)CNc1ccccc1
InChIInChI=1S/C17H21NO3S/c19-22(20,21)14-16(12-11-15-7-3-1-4-8-15)13-18-17-9-5-2-6-10-17/h1-10,16,18H,11-14H2,(H,19,20,21)
InChIKeyFGCXVPXEARNUTE-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.24
Rot. Bonds8

About 2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid

2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid (PubChem CID 88647383) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid.

Molecular Properties

Compound Name2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid
PubChem CID88647383
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(CCc1ccccc1)CNc1ccccc1
InChIInChI=1S/C17H21NO3S/c19-22(20,21)14-16(12-11-15-7-3-1-4-8-15)13-18-17-9-5-2-6-10-17/h1-10,16,18H,11-14H2,(H,19,20,21)
InChIKeyFGCXVPXEARNUTE-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.24
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

3-anilinopropane-1,2-disulfonic acid
CID 88633278
3-anilino-2-methylpropane-1-sulfonic acid
CID 23361599
(2S)-2-(anilinomethyl)-4-phenylmethoxybutan-1-ol
CID 54578379
2-hydroxy-3-phenylpropane-1-sulfonic acid
CID 115029572
(2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid
CID 46833729
bis(N-ethylaniline);sulfuric acid
CID 172710683
N-(2-methylsulfonylpropyl)aniline
CID 104519124
1-(4-benzylanilino)-4-(4-fluorophenyl)butan-2-ol
CID 68658256
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid
CID 139674741
bis(N-ethylaniline);sulfuric acid;dihydrate
CID 172803236
fermium;2-(oxomethylamino)-4-phenylbutanoic acid
CID 166481870

Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid?
The IUPAC name of 2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid (CID 88647383) is 2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid.
What is the SMILES notation for 2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid?
The canonical SMILES for 2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid is O=S(=O)(O)CC(CCc1ccccc1)CNc1ccccc1.
What is the InChIKey of 2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid?
The InChIKey is FGCXVPXEARNUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-22(20,21)14-16(12-11-15-7-3-1-4-8-15)13-18-17-9-5-2-6-10-17/h1-10,16,18H,11-14H2,(H,19,20,21).
What are the key properties of 2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid?
2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid has a molecular weight of 319.43 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethyl)-4-phenylbutane-1-sulfonic acid is sourced from PubChem (CID 88647383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).