ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate

C20H21ClN2O6S — CID 2956309

IUPACethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21ClN2O6S/c1-2-29-20(25)15-5-3-4-6-17(15)22-19(24)14-7-8-16(21)18(13-14)30(26,27)23-9-11-28-12-10-23/h3-8,13H,2,9-12H2,1H3,(H,22,24)
InChIKeyCSRAHAZXZTUJTD-UHFFFAOYSA-N
MW452.92 g/mol
LogP2.79
Rot. Bonds6

About ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate

ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate (PubChem CID 2956309) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
PubChem CID2956309
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Nameethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21ClN2O6S/c1-2-29-20(25)15-5-3-4-6-17(15)22-19(24)14-7-8-16(21)18(13-14)30(26,27)23-9-11-28-12-10-23/h3-8,13H,2,9-12H2,1H3,(H,22,24)
InChIKeyCSRAHAZXZTUJTD-UHFFFAOYSA-N
XLogP2.79
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate?
The IUPAC name of ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate (CID 2956309) is ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate?
The InChIKey is CSRAHAZXZTUJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c1-2-29-20(25)15-5-3-4-6-17(15)22-19(24)14-7-8-16(21)18(13-14)30(26,27)23-9-11-28-12-10-23/h3-8,13H,2,9-12H2,1H3,(H,22,24).
What are the key properties of ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate?
ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate has a molecular weight of 452.92 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate is sourced from PubChem (CID 2956309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).