2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid

C21H18ClNO5S — CID 4118743

IUPAC2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C21H18ClNO5S/c22-18-8-4-5-9-20(18)28-16-10-12-17(13-11-16)29(26,27)23-19(21(24)25)14-15-6-2-1-3-7-15/h1-13,19,23H,14H2,(H,24,25)
InChIKeyODODBPHOBJENGR-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.11
Rot. Bonds8

About 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid

2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 4118743) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID4118743
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC Name2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C21H18ClNO5S/c22-18-8-4-5-9-20(18)28-16-10-12-17(13-11-16)29(26,27)23-19(21(24)25)14-15-6-2-1-3-7-15/h1-13,19,23H,14H2,(H,24,25)
InChIKeyODODBPHOBJENGR-UHFFFAOYSA-N
XLogP4.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[(4-methoxyphenyl)methyl]phenyl]propanoic acid
CID 44305347
N-(4-Methoxybenzene-1-sulfonyl)phenylalanine
CID 2765062
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid
CID 44305435
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 71460171
4-(((4-(2-Chlorophenoxy)phenyl)sulfonamido)methyl)benzoic acid
CID 2241575
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10906013
1-[[[4-(2-Chlorophenoxy)phenyl]sulfonyl]amino]cyclohexanecarboxylic acid
CID 44669133
((4-(2-Chlorophenoxy)phenyl)sulfonyl)alanine
CID 3301090
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-5-(4-fluorophenoxy)phenyl]propanoic acid
CID 19962379
3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic Acid
CID 4572451
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 6933566
((4-(2-Chlorophenoxy)phenyl)sulfonyl)valine
CID 2958979

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 4118743) is 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is ODODBPHOBJENGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5S/c22-18-8-4-5-9-20(18)28-16-10-12-17(13-11-16)29(26,27)23-19(21(24)25)14-15-6-2-1-3-7-15/h1-13,19,23H,14H2,(H,24,25).
What are the key properties of 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid?
2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 431.90 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 4118743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).