[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate

C24H31ClN2O5S — CID 98592719

IUPAC[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C24H31ClN2O5S/c25-24-13-17-9-18(14-24)12-23(11-17,16-24)22(29)32-15-21(28)26-19-5-4-6-20(10-19)33(30,31)27-7-2-1-3-8-27/h4-6,10,17-18H,1-3,7-9,11-16H2,(H,26,28)/t17-,18-,23?,24?/m0/s1
InChIKeyAXNOEXYLUADDFI-JSODFGIGSA-N
MW495.04 g/mol
LogP3.92
Rot. Bonds6

About [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate

[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate (PubChem CID 98592719) has the molecular formula C24H31ClN2O5S and a molecular weight of 495.04 g/mol. Its IUPAC name is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
PubChem CID98592719
Molecular FormulaC24H31ClN2O5S
Molecular Weight495.04 g/mol
Exact Mass494.16
IUPAC Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C24H31ClN2O5S/c25-24-13-17-9-18(14-24)12-23(11-17,16-24)22(29)32-15-21(28)26-19-5-4-6-20(10-19)33(30,31)27-7-2-1-3-8-27/h4-6,10,17-18H,1-3,7-9,11-16H2,(H,26,28)/t17-,18-,23?,24?/m0/s1
InChIKeyAXNOEXYLUADDFI-JSODFGIGSA-N
XLogP3.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.04
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4694012
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 5146117
2-(1-adamantyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4810691
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-cyclohexylacetate
CID 35776383
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-cyclopentylacetate
CID 7722486
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
CID 16523259
2-(cyclopropylmethylamino)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 119672230
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate (CID 98592719) is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The InChIKey is AXNOEXYLUADDFI-JSODFGIGSA-N. The full InChI is InChI=1S/C24H31ClN2O5S/c25-24-13-17-9-18(14-24)12-23(11-17,16-24)22(29)32-15-21(28)26-19-5-4-6-20(10-19)33(30,31)27-7-2-1-3-8-27/h4-6,10,17-18H,1-3,7-9,11-16H2,(H,26,28)/t17-,18-,23?,24?/m0/s1.
What are the key properties of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate has a molecular weight of 495.04 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 98592719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).