[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

C21H25N3O6S2 — CID 24982863

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C21H25N3O6S2/c1-13-4-9-18(14(2)10-13)24-19(25)11-31-12-20(26)30-15(3)21(27)23-16-5-7-17(8-6-16)32(22,28)29/h4-10,15H,11-12H2,1-3H3,(H,23,27)(H,24,25)(H2,22,28,29)
InChIKeyVOZVOHJHQGJGME-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.19
Rot. Bonds9

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 24982863) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID24982863
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C21H25N3O6S2/c1-13-4-9-18(14(2)10-13)24-19(25)11-31-12-20(26)30-15(3)21(27)23-16-5-7-17(8-6-16)32(22,28)29/h4-10,15H,11-12H2,1-3H3,(H,23,27)(H,24,25)(H2,22,28,29)
InChIKeyVOZVOHJHQGJGME-UHFFFAOYSA-N
XLogP2.19
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2604388
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 6215997
[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 6217722
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496008
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 24981565
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 24981951
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24982738
[2-(Benzylamino)-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 3344348
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate
CID 4149022
[1-(4-Methylanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 4385553
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
CID 4849394

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (CID 24982863) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is VOZVOHJHQGJGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-13-4-9-18(14(2)10-13)24-19(25)11-31-12-20(26)30-15(3)21(27)23-16-5-7-17(8-6-16)32(22,28)29/h4-10,15H,11-12H2,1-3H3,(H,23,27)(H,24,25)(H2,22,28,29).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 479.58 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 24982863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).