2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid

C17H18N2O5S — CID 22456362

IUPAC2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)NCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-12(13-5-3-2-4-6-13)17(22)19-14-7-9-15(10-8-14)25(23,24)18-11-16(20)21/h2-10,12,18H,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyMKGTXKQJXJFJJT-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.79
Rot. Bonds7

About 2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid

2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid (PubChem CID 22456362) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid
PubChem CID22456362
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)NCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-12(13-5-3-2-4-6-13)17(22)19-14-7-9-15(10-8-14)25(23,24)18-11-16(20)21/h2-10,12,18H,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyMKGTXKQJXJFJJT-UHFFFAOYSA-N
XLogP1.79
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 2940269
2,2-diphenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 1263402
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CID 17147291
N-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]acetamide
CID 730422
N-(4-formylphenyl)-2-phenylpropanamide
CID 87347129
4-[[4-(carboxymethylsulfamoyl)phenyl]carbamoyl]benzoic acid
CID 22456332
(2R)-N-[4-(2-methylsulfonylethoxy)phenyl]-2-phenylpropanamide
CID 126836479
(2S)-2-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 9219484
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
N-[4-(acetylsulfamoyl)phenyl]-2,2-diphenylacetamide
CID 2422278
4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid
CID 120688439
2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid
CID 22456238

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid (CID 22456362) is 2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid is CC(C(=O)Nc1ccc(S(=O)(=O)NCC(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid?
The InChIKey is MKGTXKQJXJFJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12(13-5-3-2-4-6-13)17(22)19-14-7-9-15(10-8-14)25(23,24)18-11-16(20)21/h2-10,12,18H,11H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid?
2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid has a molecular weight of 362.41 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylpropanoylamino)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 22456362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).