N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide

C22H33NO2S — CID 137482599

IUPACN-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide
SMILESCC(c1ccccc1)S(=O)(=O)NC12CC3CC(C1)C(C(C)(C)C)C(C3)C2
InChIInChI=1S/C22H33NO2S/c1-15(17-8-6-5-7-9-17)26(24,25)23-22-12-16-10-18(13-22)20(21(2,3)4)19(11-16)14-22/h5-9,15-16,18-20,23H,10-14H2,1-4H3
InChIKeyRXWDZMZLWQSYPB-UHFFFAOYSA-N
MW375.58 g/mol
LogP4.91
Rot. Bonds4

About N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide

N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide (PubChem CID 137482599) has the molecular formula C22H33NO2S and a molecular weight of 375.58 g/mol. Its IUPAC name is N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide
PubChem CID137482599
Molecular FormulaC22H33NO2S
Molecular Weight375.58 g/mol
Exact Mass375.22
IUPAC NameN-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide
SMILESCC(c1ccccc1)S(=O)(=O)NC12CC3CC(C1)C(C(C)(C)C)C(C3)C2
InChIInChI=1S/C22H33NO2S/c1-15(17-8-6-5-7-9-17)26(24,25)23-22-12-16-10-18(13-22)20(21(2,3)4)19(11-16)14-22/h5-9,15-16,18-20,23H,10-14H2,1-4H3
InChIKeyRXWDZMZLWQSYPB-UHFFFAOYSA-N
XLogP4.91
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 ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide?
The IUPAC name of N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide (CID 137482599) is N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide.
What is the SMILES notation for N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide?
The canonical SMILES for N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide is CC(c1ccccc1)S(=O)(=O)NC12CC3CC(C1)C(C(C)(C)C)C(C3)C2.
What is the InChIKey of N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide?
The InChIKey is RXWDZMZLWQSYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2S/c1-15(17-8-6-5-7-9-17)26(24,25)23-22-12-16-10-18(13-22)20(21(2,3)4)19(11-16)14-22/h5-9,15-16,18-20,23H,10-14H2,1-4H3.
What are the key properties of N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide?
N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide has a molecular weight of 375.58 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1-adamantyl)-1-phenylethanesulfonamide is sourced from PubChem (CID 137482599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).