[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C19H25ClN2O5S — CID 4150984

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CC2CC3CCC2C3)ccc1Cl
InChIInChI=1S/C19H25ClN2O5S/c1-22(2)28(25,26)17-10-15(5-6-16(17)20)21-18(23)11-27-19(24)9-14-8-12-3-4-13(14)7-12/h5-6,10,12-14H,3-4,7-9,11H2,1-2H3,(H,21,23)
InChIKeyJOLLQMKTBNRFLD-UHFFFAOYSA-N
MW428.94 g/mol
LogP2.90
Rot. Bonds7

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 4150984) has the molecular formula C19H25ClN2O5S and a molecular weight of 428.94 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID4150984
Molecular FormulaC19H25ClN2O5S
Molecular Weight428.94 g/mol
Exact Mass428.12
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CC2CC3CCC2C3)ccc1Cl
InChIInChI=1S/C19H25ClN2O5S/c1-22(2)28(25,26)17-10-15(5-6-16(17)20)21-18(23)11-27-19(24)9-14-8-12-3-4-13(14)7-12/h5-6,10,12-14H,3-4,7-9,11H2,1-2H3,(H,21,23)
InChIKeyJOLLQMKTBNRFLD-UHFFFAOYSA-N
XLogP2.90
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3976510
[2-(4-Chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4004588
[2-[2-Chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 4414784
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate
CID 5024516
[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
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 3258848
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate
CID 3565730
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 3623640
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3273219
2-(1-Naphthalenyl)acetic acid [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] ester
CID 3415366
[2-[3-(Azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3443035

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 4150984) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CC2CC3CCC2C3)ccc1Cl.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is JOLLQMKTBNRFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5S/c1-22(2)28(25,26)17-10-15(5-6-16(17)20)21-18(23)11-27-19(24)9-14-8-12-3-4-13(14)7-12/h5-6,10,12-14H,3-4,7-9,11H2,1-2H3,(H,21,23).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 428.94 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 4150984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).