N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide

C27H33NO4S — CID 139532555

IUPACN-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCC(=O)C2C3CC4CC(C3)CC2C4)c2ccccc2)cc1
InChIInChI=1S/C27H33NO4S/c1-32-24-9-11-25(12-10-24)33(30,31)28(23-6-3-2-4-7-23)13-5-8-26(29)27-21-15-19-14-20(17-21)18-22(27)16-19/h2-4,6-7,9-12,19-22,27H,5,8,13-18H2,1H3
InChIKeyXJGJSVSFXXQBMT-UHFFFAOYSA-N
MW467.63 g/mol
LogP5.31
Rot. Bonds9

About N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide

N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide (PubChem CID 139532555) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
PubChem CID139532555
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC NameN-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCC(=O)C2C3CC4CC(C3)CC2C4)c2ccccc2)cc1
InChIInChI=1S/C27H33NO4S/c1-32-24-9-11-25(12-10-24)33(30,31)28(23-6-3-2-4-7-23)13-5-8-26(29)27-21-15-19-14-20(17-21)18-22(27)16-19/h2-4,6-7,9-12,19-22,27H,5,8,13-18H2,1H3
InChIKeyXJGJSVSFXXQBMT-UHFFFAOYSA-N
XLogP5.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CaMKII inhibitor BSA-9
CID 139532554
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide
CID 71583711
N-(4-cyclopentyl-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide
CID 139532544
N-(4-cycloheptyl-4-oxobutyl)-N-(4-cyclohexylphenyl)-4-methoxybenzenesulfonamide
CID 139532545
N-(4-cyclohexyl-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide
CID 139532541
4-methoxy-N-(4-oxopentyl)-N-phenylbenzenesulfonamide
CID 139532546
N-(4-cycloheptyl-4-oxobutyl)-4-methoxy-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzenesulfonamide
CID 139532547
N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 139532548
N-(4-cyclopentyl-4-oxobutyl)-N-phenyl-4-(trifluoromethoxy)benzenesulfonamide
CID 139532549
N-(4-cyclobutyl-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide
CID 139532553
N-(4-cycloheptyl-4-oxobutyl)-4-phenoxy-N-phenylbenzenesulfonamide
CID 139532556
N-(benzenesulfonyl)-N-(4-methoxyphenyl)cyclohexanecarboxamide
CID 993446

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide?
The IUPAC name of N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide (CID 139532555) is N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCCC(=O)C2C3CC4CC(C3)CC2C4)c2ccccc2)cc1.
What is the InChIKey of N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide?
The InChIKey is XJGJSVSFXXQBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4S/c1-32-24-9-11-25(12-10-24)33(30,31)28(23-6-3-2-4-7-23)13-5-8-26(29)27-21-15-19-14-20(17-21)18-22(27)16-19/h2-4,6-7,9-12,19-22,27H,5,8,13-18H2,1H3.
What are the key properties of N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide?
N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide has a molecular weight of 467.63 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide is sourced from PubChem (CID 139532555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).