[2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C20H21ClN2O6S — CID 5219106

IUPAC[2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccccc1
InChIInChI=1S/C20H21ClN2O6S/c21-18-7-6-16(30(26,27)23-8-10-28-11-9-23)12-17(18)20(25)29-14-19(24)22-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,22,24)
InChIKeyJYWILGQLVFOQPO-UHFFFAOYSA-N
MW452.92 g/mol
LogP1.83
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

[2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 5219106) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID5219106
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccccc1
InChIInChI=1S/C20H21ClN2O6S/c21-18-7-6-16(30(26,27)23-8-10-28-11-9-23)12-17(18)20(25)29-14-19(24)22-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,22,24)
InChIKeyJYWILGQLVFOQPO-UHFFFAOYSA-N
XLogP1.83
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2097465
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-Oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 2534457
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 3930682
4-Chloro-3-(1-pyrrolidinylsulfonyl)benzoic acid [2-(butylamino)-2-oxoethyl] ester
CID 2434904
(2-Morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 2099376
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-(methylamino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2365514
2-[[3-(Dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate
CID 2373187
[2-Oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoate
CID 2395779

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 5219106) is [2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is JYWILGQLVFOQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c21-18-7-6-16(30(26,27)23-8-10-28-11-9-23)12-17(18)20(25)29-14-19(24)22-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,22,24).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 452.92 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 5219106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).