[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate

C23H29ClN2O5S — CID 3624736

IUPAC[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C23H29ClN2O5S/c24-19-4-3-18(32(29,30)26-5-1-2-6-26)10-20(19)25-21(27)14-31-22(28)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,15-17H,1-2,5-9,11-14H2,(H,25,27)
InChIKeyQYUHIOTUIKIPMQ-UHFFFAOYSA-N
MW481.01 g/mol
LogP3.82
Rot. Bonds6

About [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 3624736) has the molecular formula C23H29ClN2O5S and a molecular weight of 481.01 g/mol. Its IUPAC name is [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID3624736
Molecular FormulaC23H29ClN2O5S
Molecular Weight481.01 g/mol
Exact Mass480.15
IUPAC Name[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C23H29ClN2O5S/c24-19-4-3-18(32(29,30)26-5-1-2-6-26)10-20(19)25-21(27)14-31-22(28)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,15-17H,1-2,5-9,11-14H2,(H,25,27)
InChIKeyQYUHIOTUIKIPMQ-UHFFFAOYSA-N
XLogP3.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.01
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-Chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4025419
[2-[2-Chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4151535
[2-[2-Chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 4414784
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl adamantane-1-carboxylate
CID 4560537
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 3629557
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 3623640
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4332185
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-phenylacetate
CID 24980632
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 4833870
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 5146117
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 3603431
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 3631484

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 3624736) is [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is QYUHIOTUIKIPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5S/c24-19-4-3-18(32(29,30)26-5-1-2-6-26)10-20(19)25-21(27)14-31-22(28)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-4,10,15-17H,1-2,5-9,11-14H2,(H,25,27).
What are the key properties of [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 481.01 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3624736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).