N-(1-adamantyl)-4-methylbenzenesulfonamide

C17H23NO2S — CID 3714256

IUPACN-(1-adamantyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H23NO2S/c1-12-2-4-16(5-3-12)21(19,20)18-17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15,18H,6-11H2,1H3
InChIKeyIECUQDHHXNQRJE-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.24
Rot. Bonds3

About N-(1-adamantyl)-4-methylbenzenesulfonamide

N-(1-adamantyl)-4-methylbenzenesulfonamide (PubChem CID 3714256) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-(1-adamantyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-methylbenzenesulfonamide
PubChem CID3714256
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-(1-adamantyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H23NO2S/c1-12-2-4-16(5-3-12)21(19,20)18-17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15,18H,6-11H2,1H3
InChIKeyIECUQDHHXNQRJE-UHFFFAOYSA-N
XLogP3.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-4-methylbenzenesulfonamide (CID 3714256) is N-(1-adamantyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantyl)-4-methylbenzenesulfonamide?
The InChIKey is IECUQDHHXNQRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-12-2-4-16(5-3-12)21(19,20)18-17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15,18H,6-11H2,1H3.
What are the key properties of N-(1-adamantyl)-4-methylbenzenesulfonamide?
N-(1-adamantyl)-4-methylbenzenesulfonamide has a molecular weight of 305.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3714256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).