N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide

C20H29NO3S — CID 585391

IUPACN-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(OC)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H29NO3S/c1-3-19(20-11-14-8-15(12-20)10-16(9-14)13-20)21-25(22,23)18-6-4-17(24-2)5-7-18/h4-7,14-16,19,21H,3,8-13H2,1-2H3
InChIKeyAGASDUYEMWFMLH-UHFFFAOYSA-N
MW363.52 g/mol
LogP3.97
Rot. Bonds6

About N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide

N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide (PubChem CID 585391) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide
PubChem CID585391
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC NameN-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(OC)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H29NO3S/c1-3-19(20-11-14-8-15(12-20)10-16(9-14)13-20)21-25(22,23)18-6-4-17(24-2)5-7-18/h4-7,14-16,19,21H,3,8-13H2,1-2H3
InChIKeyAGASDUYEMWFMLH-UHFFFAOYSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide (CID 585391) is N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide is CCC(NS(=O)(=O)c1ccc(OC)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide?
The InChIKey is AGASDUYEMWFMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-3-19(20-11-14-8-15(12-20)10-16(9-14)13-20)21-25(22,23)18-6-4-17(24-2)5-7-18/h4-7,14-16,19,21H,3,8-13H2,1-2H3.
What are the key properties of N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide?
N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide has a molecular weight of 363.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 585391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).