[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C23H29ClN2O7S — CID 4025419

IUPAC[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H29ClN2O7S/c24-18-2-1-17(8-19(18)34(30,31)26-3-5-32-6-4-26)25-20(27)13-33-21(28)22-9-15-7-16(10-22)12-23(29,11-15)14-22/h1-2,8,15-16,29H,3-7,9-14H2,(H,25,27)
InChIKeyWIJBBSHRPUVJOY-UHFFFAOYSA-N
MW513.01 g/mol
LogP2.17
Rot. Bonds6

About [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 4025419) has the molecular formula C23H29ClN2O7S and a molecular weight of 513.01 g/mol. Its IUPAC name is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID4025419
Molecular FormulaC23H29ClN2O7S
Molecular Weight513.01 g/mol
Exact Mass512.14
IUPAC Name[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H29ClN2O7S/c24-18-2-1-17(8-19(18)34(30,31)26-3-5-32-6-4-26)25-20(27)13-33-21(28)22-9-15-7-16(10-22)12-23(29,11-15)14-22/h1-2,8,15-16,29H,3-7,9-14H2,(H,25,27)
InChIKeyWIJBBSHRPUVJOY-UHFFFAOYSA-N
XLogP2.17
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.01
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-Chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4004588
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-hydroxyadamantane-1-carboxamide
CID 16262238
[2-Oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3295553
[2-[2-Chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 3506722
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 3622747
[2-(2-Chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3624736
[2-(4-Chloroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3646939
[1-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3648567
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 3678321
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3895844
[2-(4-Chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3932878
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3961467

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 4025419) is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is WIJBBSHRPUVJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O7S/c24-18-2-1-17(8-19(18)34(30,31)26-3-5-32-6-4-26)25-20(27)13-33-21(28)22-9-15-7-16(10-22)12-23(29,11-15)14-22/h1-2,8,15-16,29H,3-7,9-14H2,(H,25,27).
What are the key properties of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 513.01 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 4025419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).