1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide

C12H15BrN2O2S — CID 83084263

IUPAC1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
SMILESCCCN(Cc1ccc(C#N)cc1)S(=O)(=O)CBr
InChIInChI=1S/C12H15BrN2O2S/c1-2-7-15(18(16,17)10-13)9-12-5-3-11(8-14)4-6-12/h3-6H,2,7,9-10H2,1H3
InChIKeyQAJQCCGKWIJTHH-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.45
Rot. Bonds6

About 1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide

1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide (PubChem CID 83084263) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
PubChem CID83084263
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
SMILESCCCN(Cc1ccc(C#N)cc1)S(=O)(=O)CBr
InChIInChI=1S/C12H15BrN2O2S/c1-2-7-15(18(16,17)10-13)9-12-5-3-11(8-14)4-6-12/h3-6H,2,7,9-10H2,1H3
InChIKeyQAJQCCGKWIJTHH-UHFFFAOYSA-N
XLogP2.45
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-propylpropane-1-sulfonamide
CID 64592151
1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
CID 63666805
1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 83083709
N-[(4-cyanophenyl)methyl]-1-methyl-N-propylcyclopropane-1-sulfonamide
CID 136546172
1-(4-cyanophenyl)-N-prop-2-enyl-N-propylmethanesulfonamide
CID 107857451
N-benzyl-4-cyano-N-propylbenzenesulfonamide
CID 30328624
4-[[propyl(pyridin-4-ylmethyl)amino]methyl]benzonitrile
CID 56721825
4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
CID 110898500
1-chloro-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 63666179
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
1-bromo-N-ethyl-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 83084527
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide?
The IUPAC name of 1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide (CID 83084263) is 1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide.
What is the SMILES notation for 1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide?
The canonical SMILES for 1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide is CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide?
The InChIKey is QAJQCCGKWIJTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-2-7-15(18(16,17)10-13)9-12-5-3-11(8-14)4-6-12/h3-6H,2,7,9-10H2,1H3.
What are the key properties of 1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide?
1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide has a molecular weight of 331.24 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide is sourced from PubChem (CID 83084263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).