3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid

C21H21NO4S — CID 21070263

IUPAC3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc3ccccc3c2)cc1C
InChIInChI=1S/C21H21NO4S/c1-14-7-8-18(11-15(14)2)20(13-21(23)24)22-27(25,26)19-10-9-16-5-3-4-6-17(16)12-19/h3-12,20,22H,13H2,1-2H3,(H,23,24)
InChIKeySBKSGPHJVQWZDV-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.95
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid

3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid (PubChem CID 21070263) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid
PubChem CID21070263
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc3ccccc3c2)cc1C
InChIInChI=1S/C21H21NO4S/c1-14-7-8-18(11-15(14)2)20(13-21(23)24)22-27(25,26)19-10-9-16-5-3-4-6-17(16)12-19/h3-12,20,22H,13H2,1-2H3,(H,23,24)
InChIKeySBKSGPHJVQWZDV-UHFFFAOYSA-N
XLogP3.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid (CID 21070263) is 3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid is Cc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc3ccccc3c2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid?
The InChIKey is SBKSGPHJVQWZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-14-7-8-18(11-15(14)2)20(13-21(23)24)22-27(25,26)19-10-9-16-5-3-4-6-17(16)12-19/h3-12,20,22H,13H2,1-2H3,(H,23,24).
What are the key properties of 3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid?
3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid has a molecular weight of 383.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 21070263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).