4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

C22H20N2O4S — CID 22786345

IUPAC4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SCC(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H20N2O4S/c25-20(11-12-22(27)28)23-17-7-9-19(10-8-17)29-14-21(26)24-18-6-5-15-3-1-2-4-16(15)13-18/h1-10,13H,11-12,14H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyAFNXBXGLVFEZPQ-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.37
Rot. Bonds8

About 4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 22786345) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID22786345
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(SCC(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H20N2O4S/c25-20(11-12-22(27)28)23-17-7-9-19(10-8-17)29-14-21(26)24-18-6-5-15-3-1-2-4-16(15)13-18/h1-10,13H,11-12,14H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyAFNXBXGLVFEZPQ-UHFFFAOYSA-N
XLogP4.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786135
N-(4-chlorophenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4560101
2-(3,4-difluorophenyl)sulfanyl-N-naphthalen-2-ylacetamide
CID 7736930
2-fluoro-N-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22779257
4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897062
3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid
CID 45425864
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455
N-(3,4-dimethoxyphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 2500878
2-naphthalen-2-ylsulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 2225782
4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786329
N-[3-(carbamoylamino)phenyl]-2-naphthalen-2-ylsulfanylacetamide
CID 55539737
4-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897016

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (CID 22786345) is 4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(SCC(=O)Nc2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is AFNXBXGLVFEZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-20(11-12-22(27)28)23-17-7-9-19(10-8-17)29-14-21(26)24-18-6-5-15-3-1-2-4-16(15)13-18/h1-10,13H,11-12,14H2,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 408.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 22786345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).