dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

C19H18ClNO5S — CID 1296132

IUPACdimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H18ClNO5S/c1-25-18(23)13-5-8-15(19(24)26-2)16(9-13)21-17(22)11-27-10-12-3-6-14(20)7-4-12/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyKKTQXVLRARBBCA-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.79
Rot. Bonds7

About dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 1296132) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID1296132
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Namedimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H18ClNO5S/c1-25-18(23)13-5-8-15(19(24)26-2)16(9-13)21-17(22)11-27-10-12-3-6-14(20)7-4-12/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyKKTQXVLRARBBCA-UHFFFAOYSA-N
XLogP3.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 1296132) is dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Cl)cc2)c1.
What is the InChIKey of dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is KKTQXVLRARBBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-25-18(23)13-5-8-15(19(24)26-2)16(9-13)21-17(22)11-27-10-12-3-6-14(20)7-4-12/h3-9H,10-11H2,1-2H3,(H,21,22).
What are the key properties of dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 407.88 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 1296132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).