3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid

C15H12Cl3NO4S — CID 23002624

IUPAC3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C15H12Cl3NO4S/c16-10-6-11(17)15(12(18)7-10)24(22,23)19-13(8-14(20)21)9-4-2-1-3-5-9/h1-7,13,19H,8H2,(H,20,21)
InChIKeyLBRLIOYMOIHPAO-UHFFFAOYSA-N
MW408.69 g/mol
LogP4.14
Rot. Bonds6

About 3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid

3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid (PubChem CID 23002624) has the molecular formula C15H12Cl3NO4S and a molecular weight of 408.69 g/mol. Its IUPAC name is 3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
PubChem CID23002624
Molecular FormulaC15H12Cl3NO4S
Molecular Weight408.69 g/mol
Exact Mass406.96
IUPAC Name3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C15H12Cl3NO4S/c16-10-6-11(17)15(12(18)7-10)24(22,23)19-13(8-14(20)21)9-4-2-1-3-5-9/h1-7,13,19H,8H2,(H,20,21)
InChIKeyLBRLIOYMOIHPAO-UHFFFAOYSA-N
XLogP4.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.69
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanedioic acid
CID 112733165
3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 4663322
(3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-methylphenyl)propanoic acid
CID 9267903
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
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(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
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3-(4-chlorophenyl)-3-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 139827869
(3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid
CID 167984054
3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid
CID 43294270
3-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154782457
3-phenyl-3-(1H-pyrazol-5-ylsulfonylamino)propanoic acid
CID 102690630
3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
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CID 64552602

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid (CID 23002624) is 3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid is O=C(O)CC(NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid?
The InChIKey is LBRLIOYMOIHPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3NO4S/c16-10-6-11(17)15(12(18)7-10)24(22,23)19-13(8-14(20)21)9-4-2-1-3-5-9/h1-7,13,19H,8H2,(H,20,21).
What are the key properties of 3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid?
3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid has a molecular weight of 408.69 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 23002624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).