N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide

C23H35NO2S — CID 22201482

IUPACN-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H35NO2S/c1-5-21(23-13-16-10-17(14-23)12-18(11-16)15-23)24-27(25,26)20-8-6-19(7-9-20)22(2,3)4/h6-9,16-18,21,24H,5,10-15H2,1-4H3
InChIKeyBRXPXSVERUXYNU-UHFFFAOYSA-N
MW389.61 g/mol
LogP5.26
Rot. Bonds5

About N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide

N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide (PubChem CID 22201482) has the molecular formula C23H35NO2S and a molecular weight of 389.61 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide
PubChem CID22201482
Molecular FormulaC23H35NO2S
Molecular Weight389.61 g/mol
Exact Mass389.24
IUPAC NameN-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H35NO2S/c1-5-21(23-13-16-10-17(14-23)12-18(11-16)15-23)24-27(25,26)20-8-6-19(7-9-20)22(2,3)4/h6-9,16-18,21,24H,5,10-15H2,1-4H3
InChIKeyBRXPXSVERUXYNU-UHFFFAOYSA-N
XLogP5.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide
CID 19681573
N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22201483
N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide
CID 22201487
N-[1-(1-adamantyl)propyl]-5-chlorothiophene-2-sulfonamide
CID 22201496
N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide
CID 22201429
N-[1-(1-adamantyl)propyl]-1-ethylpyrazole-4-sulfonamide
CID 19583034
N-[1-(1-adamantyl)propyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22201508
N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide
CID 40844786
N-[1-(1-adamantyl)ethyl]-4-ethylbenzenesulfonamide
CID 19681569
N-[1-(1-adamantyl)propyl]ethanesulfonamide
CID 22201503
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
CID 42255460
N-[(1S)-1-(1-adamantyl)ethyl]benzenesulfonamide
CID 40554657

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide (CID 22201482) is N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide is CCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is BRXPXSVERUXYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2S/c1-5-21(23-13-16-10-17(14-23)12-18(11-16)15-23)24-27(25,26)20-8-6-19(7-9-20)22(2,3)4/h6-9,16-18,21,24H,5,10-15H2,1-4H3.
What are the key properties of N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide?
N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 389.61 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 22201482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).