1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid

C16H17Cl2NO3S — CID 101391211

IUPAC1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid
SMILESNCC(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)S(=O)(=O)O
InChIInChI=1S/C16H17Cl2NO3S/c17-14-5-1-12(2-6-14)9-16(11-19,23(20,21)22)10-13-3-7-15(18)8-4-13/h1-8H,9-11,19H2,(H,20,21,22)
InChIKeyLUISNLARKLGGPH-UHFFFAOYSA-N
MW374.29 g/mol
LogP3.36
Rot. Bonds6

About 1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid

1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid (PubChem CID 101391211) has the molecular formula C16H17Cl2NO3S and a molecular weight of 374.29 g/mol. Its IUPAC name is 1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid
PubChem CID101391211
Molecular FormulaC16H17Cl2NO3S
Molecular Weight374.29 g/mol
Exact Mass373.03
IUPAC Name1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid
SMILESNCC(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)S(=O)(=O)O
InChIInChI=1S/C16H17Cl2NO3S/c17-14-5-1-12(2-6-14)9-16(11-19,23(20,21)22)10-13-3-7-15(18)8-4-13/h1-8H,9-11,19H2,(H,20,21,22)
InChIKeyLUISNLARKLGGPH-UHFFFAOYSA-N
XLogP3.36
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid?
The IUPAC name of 1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid (CID 101391211) is 1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid.
What is the SMILES notation for 1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid?
The canonical SMILES for 1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid is NCC(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)S(=O)(=O)O.
What is the InChIKey of 1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid?
The InChIKey is LUISNLARKLGGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3S/c17-14-5-1-12(2-6-14)9-16(11-19,23(20,21)22)10-13-3-7-15(18)8-4-13/h1-8H,9-11,19H2,(H,20,21,22).
What are the key properties of 1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid?
1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid has a molecular weight of 374.29 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]propane-2-sulfonic acid is sourced from PubChem (CID 101391211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).