propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

C22H26N2O4S — CID 7732140

IUPACpropan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1C
InChIInChI=1S/C22H26N2O4S/c1-14(2)28-22(27)17-6-9-18(10-7-17)23-20(25)12-29-13-21(26)24-19-8-5-15(3)16(4)11-19/h5-11,14H,12-13H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyGXWGFDDJXQYPSM-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.18
Rot. Bonds8

About propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (PubChem CID 7732140) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
PubChem CID7732140
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Namepropan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1C
InChIInChI=1S/C22H26N2O4S/c1-14(2)28-22(27)17-6-9-18(10-7-17)23-20(25)12-29-13-21(26)24-19-8-5-15(3)16(4)11-19/h5-11,14H,12-13H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyGXWGFDDJXQYPSM-UHFFFAOYSA-N
XLogP4.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732145
propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate
CID 8604556
propan-2-yl 4-[(3,4-dimethylbenzoyl)amino]benzoate
CID 708962
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 6952062
2-(2,3-dihydroxypropylsulfanyl)-N-(3,4-dimethylphenyl)acetamide
CID 79683189
propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 1179798
ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate
CID 28697785
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate
CID 43423614
N-(3,4-dimethylphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244448
N-[(3,4-dimethylphenyl)carbamoyl]-2-(2-methylpropylsulfanyl)acetamide
CID 55443480

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (CID 7732140) is propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1C.
What is the InChIKey of propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The InChIKey is GXWGFDDJXQYPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-14(2)28-22(27)17-6-9-18(10-7-17)23-20(25)12-29-13-21(26)24-19-8-5-15(3)16(4)11-19/h5-11,14H,12-13H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate has a molecular weight of 414.53 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7732140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).