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

C22H33NO2S — CID 19681573

IUPACN-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33NO2S/c1-15(22-12-16-9-17(13-22)11-18(10-16)14-22)23-26(24,25)20-7-5-19(6-8-20)21(2,3)4/h5-8,15-18,23H,9-14H2,1-4H3
InChIKeyASRYJFXHPHWADZ-UHFFFAOYSA-N
MW375.58 g/mol
LogP4.87
Rot. Bonds4

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

N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide (PubChem CID 19681573) has the molecular formula C22H33NO2S and a molecular weight of 375.58 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide
PubChem CID19681573
Molecular FormulaC22H33NO2S
Molecular Weight375.58 g/mol
Exact Mass375.22
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33NO2S/c1-15(22-12-16-9-17(13-22)11-18(10-16)14-22)23-26(24,25)20-7-5-19(6-8-20)21(2,3)4/h5-8,15-18,23H,9-14H2,1-4H3
InChIKeyASRYJFXHPHWADZ-UHFFFAOYSA-N
XLogP4.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide (CID 19681573) is N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide is CC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is ASRYJFXHPHWADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2S/c1-15(22-12-16-9-17(13-22)11-18(10-16)14-22)23-26(24,25)20-7-5-19(6-8-20)21(2,3)4/h5-8,15-18,23H,9-14H2,1-4H3.
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide?
N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 375.58 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 19681573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).