[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

C23H29NO6S — CID 27702712

IUPAC[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C23H29NO6S/c1-29-19-5-2-17(9-20(19)31(27,28)24-18-3-4-18)22(26)30-13-21(25)23-10-14-6-15(11-23)8-16(7-14)12-23/h2,5,9,14-16,18,24H,3-4,6-8,10-13H2,1H3
InChIKeyPHMXJPUJFKAFRP-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.08
Rot. Bonds8

About [2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (PubChem CID 27702712) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
PubChem CID27702712
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C23H29NO6S/c1-29-19-5-2-17(9-20(19)31(27,28)24-18-3-4-18)22(26)30-13-21(25)23-10-14-6-15(11-23)8-16(7-14)12-23/h2,5,9,14-16,18,24H,3-4,6-8,10-13H2,1H3
InChIKeyPHMXJPUJFKAFRP-UHFFFAOYSA-N
XLogP3.08
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate with MolForge

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Related Compounds

2-methylprop-2-enyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 9380316
[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519345
[2-oxo-2-(propylamino)ethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519308
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702678
(3-methoxycarbonylphenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700570
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519331
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
(2-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991073
methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate
CID 35964734
[(2R)-1-amino-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700551
ethyl 3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]benzoate
CID 9228353
(3-methylquinoxalin-2-yl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 46819279

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (CID 27702712) is [2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The InChIKey is PHMXJPUJFKAFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-29-19-5-2-17(9-20(19)31(27,28)24-18-3-4-18)22(26)30-13-21(25)23-10-14-6-15(11-23)8-16(7-14)12-23/h2,5,9,14-16,18,24H,3-4,6-8,10-13H2,1H3.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate has a molecular weight of 447.55 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 27702712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).