3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid

C20H19NO5S — CID 139561380

IUPAC3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(CCC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C20H19NO5S/c1-26-15-8-10-16(11-9-15)27(24,25)21-19-12-6-14(7-13-20(22)23)17-4-2-3-5-18(17)19/h2-6,8-12,21H,7,13H2,1H3,(H,22,23)
InChIKeyXTZHHZTZEHWJCZ-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.67
Rot. Bonds7

About 3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid

3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid (PubChem CID 139561380) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid
PubChem CID139561380
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(CCC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C20H19NO5S/c1-26-15-8-10-16(11-9-15)27(24,25)21-19-12-6-14(7-13-20(22)23)17-4-2-3-5-18(17)19/h2-6,8-12,21H,7,13H2,1H3,(H,22,23)
InChIKeyXTZHHZTZEHWJCZ-UHFFFAOYSA-N
XLogP3.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.67
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)sulfonylamino]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid (CID 139561380) is 3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid is COc1ccc(S(=O)(=O)Nc2ccc(CCC(=O)O)c3ccccc23)cc1.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid?
The InChIKey is XTZHHZTZEHWJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-26-15-8-10-16(11-9-15)27(24,25)21-19-12-6-14(7-13-20(22)23)17-4-2-3-5-18(17)19/h2-6,8-12,21H,7,13H2,1H3,(H,22,23).
What are the key properties of 3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid?
3-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid has a molecular weight of 385.44 g/mol, XLogP of 3.67, 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)sulfonylamino]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 139561380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).