[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C21H27ClN2O6S — CID 4004588

IUPAC[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(COC(=O)CC1CC2CCC1C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H27ClN2O6S/c22-18-4-3-17(12-19(18)31(27,28)24-5-7-29-8-6-24)23-20(25)13-30-21(26)11-16-10-14-1-2-15(16)9-14/h3-4,12,14-16H,1-2,5-11,13H2,(H,23,25)
InChIKeySRYOJWCOKWQKTQ-UHFFFAOYSA-N
MW470.98 g/mol
LogP2.67
Rot. Bonds7

About [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 4004588) has the molecular formula C21H27ClN2O6S and a molecular weight of 470.98 g/mol. Its IUPAC name is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID4004588
Molecular FormulaC21H27ClN2O6S
Molecular Weight470.98 g/mol
Exact Mass470.13
IUPAC Name[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(COC(=O)CC1CC2CCC1C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H27ClN2O6S/c22-18-4-3-17(12-19(18)31(27,28)24-5-7-29-8-6-24)23-20(25)13-30-21(26)11-16-10-14-1-2-15(16)9-14/h3-4,12,14-16H,1-2,5-11,13H2,(H,23,25)
InChIKeySRYOJWCOKWQKTQ-UHFFFAOYSA-N
XLogP2.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate with MolForge

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Related Compounds

[2-(4-Chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4025419
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-cyclopentylacetamide
CID 5107523
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3976510
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4282973
[2-[2-Chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 4414784
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate
CID 5024516
N-(4-chloro-3-morpholinosulfonyl-phenyl)-3-phenyl-butyramide
CID 16235315
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3624442
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 3629557
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)cyclopentanecarboxamide
CID 4012245
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4150984
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate
CID 3565730

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 4004588) is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is O=C(COC(=O)CC1CC2CCC1C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is SRYOJWCOKWQKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O6S/c22-18-4-3-17(12-19(18)31(27,28)24-5-7-29-8-6-24)23-20(25)13-30-21(26)11-16-10-14-1-2-15(16)9-14/h3-4,12,14-16H,1-2,5-11,13H2,(H,23,25).
What are the key properties of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 470.98 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 4004588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).