N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide

C23H35NO2S — CID 22201483

IUPACN-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(CC(C)C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H35NO2S/c1-4-22(23-13-18-10-19(14-23)12-20(11-18)15-23)24-27(25,26)21-7-5-17(6-8-21)9-16(2)3/h5-8,16,18-20,22,24H,4,9-15H2,1-3H3
InChIKeyJJTRHKNHBZSULN-UHFFFAOYSA-N
MW389.61 g/mol
LogP5.16
Rot. Bonds7

About N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide

N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 22201483) has the molecular formula C23H35NO2S and a molecular weight of 389.61 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID22201483
Molecular FormulaC23H35NO2S
Molecular Weight389.61 g/mol
Exact Mass389.24
IUPAC NameN-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(CC(C)C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H35NO2S/c1-4-22(23-13-18-10-19(14-23)12-20(11-18)15-23)24-27(25,26)21-7-5-17(6-8-21)9-16(2)3/h5-8,16,18-20,22,24H,4,9-15H2,1-3H3
InChIKeyJJTRHKNHBZSULN-UHFFFAOYSA-N
XLogP5.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1-adamantyl)propyl]-4-tert-butylbenzenesulfonamide
CID 22201482
N-[1-(1-adamantyl)ethyl]-4-ethylbenzenesulfonamide
CID 19681569
4-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 19681167
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)propyl]-1-ethylpyrazole-4-sulfonamide
CID 19583034
N-[1-(1-adamantyl)butyl]-4-nitrobenzenesulfonamide
CID 22201429
N-[(2S)-1-hydroxybutan-2-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 104981895
N-[1-(1-adamantyl)propyl]ethanesulfonamide
CID 22201503
N-[(1S)-1-(1-adamantyl)ethyl]benzenesulfonamide
CID 40554657
N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide
CID 19681573
N-[(1R)-1-(1-adamantyl)propyl]-3,4-dichloro-2-methoxybenzenesulfonamide
CID 40844786

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide (CID 22201483) is N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide is CCC(NS(=O)(=O)c1ccc(CC(C)C)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is JJTRHKNHBZSULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2S/c1-4-22(23-13-18-10-19(14-23)12-20(11-18)15-23)24-27(25,26)21-7-5-17(6-8-21)9-16(2)3/h5-8,16,18-20,22,24H,4,9-15H2,1-3H3.
What are the key properties of N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide?
N-[1-(1-adamantyl)propyl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 389.61 g/mol, XLogP of 5.16, 7 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-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 22201483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).