2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid

C16H20N2O4S — CID 630680

IUPAC2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O
InChIInChI=1S/C16H20N2O4S/c1-4-13(16(19)20)17-23(21,22)15-10-6-7-11-12(15)8-5-9-14(11)18(2)3/h5-10,13,17H,4H2,1-3H3,(H,19,20)
InChIKeyWHTSAZUJHJPZOV-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.05
Rot. Bonds6

About 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid

2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid (PubChem CID 630680) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid
PubChem CID630680
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O
InChIInChI=1S/C16H20N2O4S/c1-4-13(16(19)20)17-23(21,22)15-10-6-7-11-12(15)8-5-9-14(11)18(2)3/h5-10,13,17H,4H2,1-3H3,(H,19,20)
InChIKeyWHTSAZUJHJPZOV-UHFFFAOYSA-N
XLogP2.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid?
The IUPAC name of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid (CID 630680) is 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid?
The canonical SMILES for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid is CCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O.
What is the InChIKey of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid?
The InChIKey is WHTSAZUJHJPZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-4-13(16(19)20)17-23(21,22)15-10-6-7-11-12(15)8-5-9-14(11)18(2)3/h5-10,13,17H,4H2,1-3H3,(H,19,20).
What are the key properties of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid?
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid has a molecular weight of 336.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 630680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).