2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid

C20H18ClNO4S — CID 23645783

IUPAC2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C20H18ClNO4S/c1-14(20(23)24)22(13-16-8-3-5-11-18(16)21)27(25,26)19-12-6-9-15-7-2-4-10-17(15)19/h2-12,14H,13H2,1H3,(H,23,24)
InChIKeyGCZBFHFZBMFHDI-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.16
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid

2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid (PubChem CID 23645783) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid
PubChem CID23645783
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Name2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C20H18ClNO4S/c1-14(20(23)24)22(13-16-8-3-5-11-18(16)21)27(25,26)19-12-6-9-15-7-2-4-10-17(15)19/h2-12,14H,13H2,1H3,(H,23,24)
InChIKeyGCZBFHFZBMFHDI-UHFFFAOYSA-N
XLogP4.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid (CID 23645783) is 2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid?
The InChIKey is GCZBFHFZBMFHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-14(20(23)24)22(13-16-8-3-5-11-18(16)21)27(25,26)19-12-6-9-15-7-2-4-10-17(15)19/h2-12,14H,13H2,1H3,(H,23,24).
What are the key properties of 2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid?
2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid has a molecular weight of 403.89 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-naphthalen-1-ylsulfonylamino]propanoic acid is sourced from PubChem (CID 23645783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).