[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C21H23ClN2O4S — CID 26165035

IUPAC[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C21H23ClN2O4S/c1-29-17-6-7-19(22)18(12-17)21(26)28-14-20(25)23-16-4-2-15(3-5-16)13-24-8-10-27-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,23,25)
InChIKeyLJYHGSUHNYCVJX-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.69
Rot. Bonds7

About [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 26165035) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID26165035
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C21H23ClN2O4S/c1-29-17-6-7-19(22)18(12-17)21(26)28-14-20(25)23-16-4-2-15(3-5-16)13-24-8-10-27-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,23,25)
InChIKeyLJYHGSUHNYCVJX-UHFFFAOYSA-N
XLogP3.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2389590
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-phenylbenzoate
CID 55530061
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013094
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 26165130
2-methoxy-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60656764
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2417027
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 32689875
2-(4-acetamidophenyl)sulfanyl-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 26599953
2-(2,4-dichlorophenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 979211
2-amino-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60672694
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 154773903
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 26164487

Frequently Asked Questions

What is the IUPAC name of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 26165035) is [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1.
What is the InChIKey of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is LJYHGSUHNYCVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-29-17-6-7-19(22)18(12-17)21(26)28-14-20(25)23-16-4-2-15(3-5-16)13-24-8-10-27-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,23,25).
What are the key properties of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 434.95 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 26165035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).