[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate

C21H27ClN2O5S — CID 4694012

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1
InChIInChI=1S/C21H27ClN2O5S/c1-24(2)30(27,28)17-5-3-4-16(7-17)23-18(25)12-29-19(26)20-8-14-6-15(9-20)11-21(22,10-14)13-20/h3-5,7,14-15H,6,8-13H2,1-2H3,(H,23,25)
InChIKeyICUPEMMVSYUIPM-UHFFFAOYSA-N
MW454.98 g/mol
LogP3.00
Rot. Bonds6

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate (PubChem CID 4694012) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
PubChem CID4694012
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1
InChIInChI=1S/C21H27ClN2O5S/c1-24(2)30(27,28)17-5-3-4-16(7-17)23-18(25)12-29-19(26)20-8-14-6-15(9-20)11-21(22,10-14)13-20/h3-5,7,14-15H,6,8-13H2,1-2H3,(H,23,25)
InChIKeyICUPEMMVSYUIPM-UHFFFAOYSA-N
XLogP3.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.00
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-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592719
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4526537
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
trans-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020632
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4307596
[2-(3-chloroanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98306321
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 5146117

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate (CID 4694012) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
The InChIKey is ICUPEMMVSYUIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c1-24(2)30(27,28)17-5-3-4-16(7-17)23-18(25)12-29-19(26)20-8-14-6-15(9-20)11-21(22,10-14)13-20/h3-5,7,14-15H,6,8-13H2,1-2H3,(H,23,25).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate has a molecular weight of 454.98 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 4694012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).