propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

C21H24N2O4S — CID 7732145

IUPACpropan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-14(2)27-21(26)16-6-10-18(11-7-16)23-20(25)13-28-12-19(24)22-17-8-4-15(3)5-9-17/h4-11,14H,12-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyCGDGINZACYMKII-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.87
Rot. Bonds8

About propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (PubChem CID 7732145) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
PubChem CID7732145
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namepropan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-14(2)27-21(26)16-6-10-18(11-7-16)23-20(25)13-28-12-19(24)22-17-8-4-15(3)5-9-17/h4-11,14H,12-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyCGDGINZACYMKII-UHFFFAOYSA-N
XLogP3.87
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate
CID 8604556
propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732140
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 1179798
propan-2-yl 4-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 718367
propan-2-yl 4-[3-(4-methylphenyl)propanoylamino]benzoate
CID 19220464
propan-2-yl 4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]benzoate
CID 19172386
propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731169
2-(2,3-dihydroxypropylsulfanyl)-N-(4-methylphenyl)acetamide
CID 79682862
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
ethyl 4-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]piperazine-1-carboxylate
CID 8932058

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (CID 7732145) is propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The InChIKey is CGDGINZACYMKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14(2)27-21(26)16-6-10-18(11-7-16)23-20(25)13-28-12-19(24)22-17-8-4-15(3)5-9-17/h4-11,14H,12-13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate has a molecular weight of 400.50 g/mol, XLogP of 3.87, 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-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7732145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).