N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide

C18H25NO2S — CID 22204446

IUPACN-(1-adamantyl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H25NO2S/c1-13-3-5-17(6-4-13)22(20,21)19(2)18-10-14-7-15(11-18)9-16(8-14)12-18/h3-6,14-16H,7-12H2,1-2H3
InChIKeyOZBVDDOIQWJKBX-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.58
Rot. Bonds3

About N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide

N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide (PubChem CID 22204446) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N,4-dimethylbenzenesulfonamide
PubChem CID22204446
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC NameN-(1-adamantyl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H25NO2S/c1-13-3-5-17(6-4-13)22(20,21)19(2)18-10-14-7-15(11-18)9-16(8-14)12-18/h3-6,14-16H,7-12H2,1-2H3
InChIKeyOZBVDDOIQWJKBX-UHFFFAOYSA-N
XLogP3.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide (CID 22204446) is N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is OZBVDDOIQWJKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-13-3-5-17(6-4-13)22(20,21)19(2)18-10-14-7-15(11-18)9-16(8-14)12-18/h3-6,14-16H,7-12H2,1-2H3.
What are the key properties of N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide?
N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 319.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 22204446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).