2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid

C28H28N2O7S — CID 67557933

IUPAC2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12.O=C(O)CCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C14H16N2O4S.C14H12O3/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18;15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h3-8,15H,9H2,1-2H3,(H,17,18);1-6,9H,7-8H2,(H,16,17)
InChIKeyWQXRNXYSGDAUOT-UHFFFAOYSA-N
MW536.61 g/mol
LogP4.16
Rot. Bonds9

About 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid

2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid (PubChem CID 67557933) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid
PubChem CID67557933
Molecular FormulaC28H28N2O7S
Molecular Weight536.61 g/mol
Exact Mass536.16
IUPAC Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12.O=C(O)CCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C14H16N2O4S.C14H12O3/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18;15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h3-8,15H,9H2,1-2H3,(H,17,18);1-6,9H,7-8H2,(H,16,17)
InChIKeyWQXRNXYSGDAUOT-UHFFFAOYSA-N
XLogP4.16
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid?
The IUPAC name of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid (CID 67557933) is 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid.
What is the SMILES notation for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid?
The canonical SMILES for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid is CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12.O=C(O)CCC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid?
The InChIKey is WQXRNXYSGDAUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S.C14H12O3/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18;15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h3-8,15H,9H2,1-2H3,(H,17,18);1-6,9H,7-8H2,(H,16,17).
What are the key properties of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid?
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid has a molecular weight of 536.61 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid is sourced from PubChem (CID 67557933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).