3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid

C16H17NO5S — CID 44669177

IUPAC3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO5S/c1-22-14-6-2-12(3-7-14)13-4-8-15(9-5-13)23(20,21)17-11-10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeySDSCQHVGKWYOCF-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.12
Rot. Bonds7

About 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid

3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 44669177) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid
PubChem CID44669177
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO5S/c1-22-14-6-2-12(3-7-14)13-4-8-15(9-5-13)23(20,21)17-11-10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)
InChIKeySDSCQHVGKWYOCF-UHFFFAOYSA-N
XLogP2.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid (CID 44669177) is 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid is COc1ccc(-c2ccc(S(=O)(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is SDSCQHVGKWYOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-22-14-6-2-12(3-7-14)13-4-8-15(9-5-13)23(20,21)17-11-10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid?
3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 335.38 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 44669177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).