N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide

C26H37NO4S — CID 158399824

IUPACN-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide
SMILESCCN(C(C)(C)C(=O)CC1C2CC3CC1CC(C(C)=O)(C3)C2)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C26H37NO4S/c1-6-27(32(30,31)23-10-8-7-9-17(23)2)25(4,5)24(29)13-22-20-11-19-12-21(22)16-26(14-19,15-20)18(3)28/h7-10,19-22H,6,11-16H2,1-5H3
InChIKeyIINLOIMERRXICA-UHFFFAOYSA-N
MW459.65 g/mol
LogP4.77
Rot. Bonds8

About N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide

N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide (PubChem CID 158399824) has the molecular formula C26H37NO4S and a molecular weight of 459.65 g/mol. Its IUPAC name is N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide
PubChem CID158399824
Molecular FormulaC26H37NO4S
Molecular Weight459.65 g/mol
Exact Mass459.24
IUPAC NameN-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide
SMILESCCN(C(C)(C)C(=O)CC1C2CC3CC1CC(C(C)=O)(C3)C2)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C26H37NO4S/c1-6-27(32(30,31)23-10-8-7-9-17(23)2)25(4,5)24(29)13-22-20-11-19-12-21(22)16-26(14-19,15-20)18(3)28/h7-10,19-22H,6,11-16H2,1-5H3
InChIKeyIINLOIMERRXICA-UHFFFAOYSA-N
XLogP4.77
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.65
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(3-chloro-2-methylphenyl)sulfonyl-ethylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide;4-[3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide;4-[3-[(2,6-difluorophenyl)sulfonyl-ethylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide;4-[3-[ethyl-(2-fluoro-6-methoxyphenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide;4-[3-[ethyl-(2-fluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide;4-[3-[ethyl-(2-methylphenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide;4-[3-[ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
CID 157112031
1-(4-phenyl-1-adamantyl)ethanone
CID 134195277
4-[3-[(2-chlorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]-N-propan-2-yladamantane-1-carboxamide
CID 157469314
4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide
CID 54756171
deuterium monohydride;3-(dimethylamino)-3-methyl-1-(5-methyl-2-adamantyl)butan-2-one
CID 161336701
4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide
CID 71247102
4-[3-methyl-2-oxo-3-[(4-propylphenyl)sulfonylamino]butyl]adamantane-1-carboxamide
CID 158407105
1-(4-hydroxy-1-adamantyl)ethanone
CID 14147100
4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
CID 147894696
2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid
CID 62818367
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide
CID 157175668
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 148654526

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide (CID 158399824) is N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide is CCN(C(C)(C)C(=O)CC1C2CC3CC1CC(C(C)=O)(C3)C2)S(=O)(=O)c1ccccc1C.
What is the InChIKey of N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide?
The InChIKey is IINLOIMERRXICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4S/c1-6-27(32(30,31)23-10-8-7-9-17(23)2)25(4,5)24(29)13-22-20-11-19-12-21(22)16-26(14-19,15-20)18(3)28/h7-10,19-22H,6,11-16H2,1-5H3.
What are the key properties of N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide?
N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide has a molecular weight of 459.65 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-acetyl-2-adamantyl)-2-methyl-3-oxobutan-2-yl]-N-ethyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 158399824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).