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

C10H11BrN2O2S — CID 83083709

IUPAC1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1ccc(C#N)cc1)S(=O)(=O)CBr
InChIInChI=1S/C10H11BrN2O2S/c1-13(16(14,15)8-11)7-10-4-2-9(6-12)3-5-10/h2-5H,7-8H2,1H3
InChIKeyIETXSXKMOHRKDM-UHFFFAOYSA-N
MW303.18 g/mol
LogP1.67
Rot. Bonds4

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

1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide (PubChem CID 83083709) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is 1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
PubChem CID83083709
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC Name1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1ccc(C#N)cc1)S(=O)(=O)CBr
InChIInChI=1S/C10H11BrN2O2S/c1-13(16(14,15)8-11)7-10-4-2-9(6-12)3-5-10/h2-5H,7-8H2,1H3
InChIKeyIETXSXKMOHRKDM-UHFFFAOYSA-N
XLogP1.67
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 51.67
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

1-chloro-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 63666179
1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
CID 83084263
1-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-N-methylmethanesulfonamide
CID 55225990
4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide
CID 21029598
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
1-(4-cyanophenyl)-N-(furan-2-ylmethyl)-N-methylmethanesulfonamide
CID 43397003
1-(4-cyanophenyl)-N-methyl-N-(2-methylpropyl)methanesulfonamide
CID 43272243
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
N-[(4-cyanophenyl)methyl]-N-propylpropane-1-sulfonamide
CID 64592151
4-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 24679084
1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
CID 63666805
2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide
CID 43216444

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide (CID 83083709) is 1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide is CN(Cc1ccc(C#N)cc1)S(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide?
The InChIKey is IETXSXKMOHRKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c1-13(16(14,15)8-11)7-10-4-2-9(6-12)3-5-10/h2-5H,7-8H2,1H3.
What are the key properties of 1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide?
1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide has a molecular weight of 303.18 g/mol, XLogP of 1.67, 4 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-methylmethanesulfonamide is sourced from PubChem (CID 83083709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).