N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide

C18H25NO3S — CID 584875

IUPACN-(1-adamantylmethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H25NO3S/c1-22-16-2-4-17(5-3-16)23(20,21)19-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15,19H,6-12H2,1H3
InChIKeyBMGKNTHARDTQOJ-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.19
Rot. Bonds5

About N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide

N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide (PubChem CID 584875) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-methoxybenzenesulfonamide
PubChem CID584875
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC NameN-(1-adamantylmethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H25NO3S/c1-22-16-2-4-17(5-3-16)23(20,21)19-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15,19H,6-12H2,1H3
InChIKeyBMGKNTHARDTQOJ-UHFFFAOYSA-N
XLogP3.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide (CID 584875) is N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide?
The InChIKey is BMGKNTHARDTQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-22-16-2-4-17(5-3-16)23(20,21)19-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15,19H,6-12H2,1H3.
What are the key properties of N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide?
N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide has a molecular weight of 335.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 584875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).