[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate

C22H30N2O5S — CID 4307596

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H30N2O5S/c1-14-4-5-18(9-19(14)30(27,28)24(2)3)23-20(25)13-29-21(26)22-10-15-6-16(11-22)8-17(7-15)12-22/h4-5,9,15-17H,6-8,10-13H2,1-3H3,(H,23,25)
InChIKeyWNECYUPJCUFSHF-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.94
Rot. Bonds6

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4307596) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4307596
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H30N2O5S/c1-14-4-5-18(9-19(14)30(27,28)24(2)3)23-20(25)13-29-21(26)22-10-15-6-16(11-22)8-17(7-15)12-22/h4-5,9,15-17H,6-8,10-13H2,1-3H3,(H,23,25)
InChIKeyWNECYUPJCUFSHF-UHFFFAOYSA-N
XLogP2.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 26039851
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 16544343
[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4828855
4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506458
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514352
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4526537
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 16542330
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768
[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 23738204
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4694012
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(4-methylphenoxy)acetamide
CID 26522302

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate (CID 4307596) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate is Cc1ccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is WNECYUPJCUFSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-14-4-5-18(9-19(14)30(27,28)24(2)3)23-20(25)13-29-21(26)22-10-15-6-16(11-22)8-17(7-15)12-22/h4-5,9,15-17H,6-8,10-13H2,1-3H3,(H,23,25).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4307596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).