N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide

C18H22N2O2S — CID 7509882

IUPACN-(1-adamantylmethyl)-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H22N2O2S/c19-11-13-2-1-3-17(7-13)23(21,22)20-12-18-8-14-4-15(9-18)6-16(5-14)10-18/h1-3,7,14-16,20H,4-6,8-10,12H2
InChIKeyBXEWUJMQBJTTKM-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.05
Rot. Bonds4

About N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide

N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide (PubChem CID 7509882) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-cyanobenzenesulfonamide
PubChem CID7509882
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-(1-adamantylmethyl)-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H22N2O2S/c19-11-13-2-1-3-17(7-13)23(21,22)20-12-18-8-14-4-15(9-18)6-16(5-14)10-18/h1-3,7,14-16,20H,4-6,8-10,12H2
InChIKeyBXEWUJMQBJTTKM-UHFFFAOYSA-N
XLogP3.05
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantylmethyl)benzenesulfonamide
CID 22206704
N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide
CID 113411802
3-cyano-N-[(2,2-dimethylcyclopropyl)methyl]benzenesulfonamide
CID 103659810
N-[(1-aminocyclohexyl)methyl]-3-cyanobenzenesulfonamide
CID 43598192
3-cyano-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114749959
3-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66007403
3-cyano-N-(cycloheptylmethyl)benzenesulfonamide
CID 3671266
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-cyano-N-(2-cyclopropyl-2-oxoethyl)benzenesulfonamide
CID 75399111
N-(1-adamantylmethyl)-5-chloronaphthalene-2-sulfonamide
CID 54571729
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
N-(2-amino-2-ethylbutyl)-3-cyanobenzenesulfonamide
CID 99627369

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide (CID 7509882) is N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide?
The InChIKey is BXEWUJMQBJTTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c19-11-13-2-1-3-17(7-13)23(21,22)20-12-18-8-14-4-15(9-18)6-16(5-14)10-18/h1-3,7,14-16,20H,4-6,8-10,12H2.
What are the key properties of N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide?
N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide has a molecular weight of 330.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide is sourced from PubChem (CID 7509882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).