N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide

C21H31NO2S — CID 22201487

IUPACN-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31NO2S/c1-4-20(21-11-16-8-17(12-21)10-18(9-16)13-21)22-25(23,24)19-6-5-14(2)7-15(19)3/h5-7,16-18,20,22H,4,8-13H2,1-3H3
InChIKeyIMZAJFBCJFOEKN-UHFFFAOYSA-N
MW361.55 g/mol
LogP4.58
Rot. Bonds5

About N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide

N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 22201487) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide
PubChem CID22201487
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC NameN-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31NO2S/c1-4-20(21-11-16-8-17(12-21)10-18(9-16)13-21)22-25(23,24)19-6-5-14(2)7-15(19)3/h5-7,16-18,20,22H,4,8-13H2,1-3H3
InChIKeyIMZAJFBCJFOEKN-UHFFFAOYSA-N
XLogP4.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 54.58
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)propyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide (CID 22201487) is N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide is CCC(NS(=O)(=O)c1ccc(C)cc1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is IMZAJFBCJFOEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-4-20(21-11-16-8-17(12-21)10-18(9-16)13-21)22-25(23,24)19-6-5-14(2)7-15(19)3/h5-7,16-18,20,22H,4,8-13H2,1-3H3.
What are the key properties of N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide?
N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 361.55 g/mol, XLogP of 4.58, 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]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 22201487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).