N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide

C12H15N3O2S — CID 113411802

IUPACN-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCC2(N)CCC2)c1
InChIInChI=1S/C12H15N3O2S/c13-8-10-3-1-4-11(7-10)18(16,17)15-9-12(14)5-2-6-12/h1,3-4,7,15H,2,5-6,9,14H2
InChIKeyDBTUNNPHOLRRDP-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.72
Rot. Bonds4

About N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide

N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide (PubChem CID 113411802) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide
PubChem CID113411802
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCC2(N)CCC2)c1
InChIInChI=1S/C12H15N3O2S/c13-8-10-3-1-4-11(7-10)18(16,17)15-9-12(14)5-2-6-12/h1,3-4,7,15H,2,5-6,9,14H2
InChIKeyDBTUNNPHOLRRDP-UHFFFAOYSA-N
XLogP0.72
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-aminocyclohexyl)methyl]-3-cyanobenzenesulfonamide
CID 43598192
N-[(1-aminocyclobutyl)methyl]-4-cyanobenzenesulfonamide
CID 113411790
N-[(1-aminocyclohexyl)methyl]-4-cyanobenzenesulfonamide
CID 43598191
N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide
CID 7509882
3-cyano-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114749959
N-[(1-aminocyclohexyl)methyl]-3-fluorobenzenesulfonamide;hydrochloride
CID 119958904
3-cyano-N-[(2,2-dimethylcyclopropyl)methyl]benzenesulfonamide
CID 103659810
N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide
CID 80697074
N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide
CID 119998644
N-(2-amino-2-ethylbutyl)-3-cyanobenzenesulfonamide
CID 99627369
3-cyano-N-(cycloheptylmethyl)benzenesulfonamide
CID 3671266
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide (CID 113411802) is N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)NCC2(N)CCC2)c1.
What is the InChIKey of N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide?
The InChIKey is DBTUNNPHOLRRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-8-10-3-1-4-11(7-10)18(16,17)15-9-12(14)5-2-6-12/h1,3-4,7,15H,2,5-6,9,14H2.
What are the key properties of N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide?
N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide has a molecular weight of 265.34 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 113411802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).