1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide

C11H13BrN2O3S — CID 119051555

IUPAC1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide
SMILESCOc1ccc(Br)c(CS(=O)(=O)N(C)CC#N)c1
InChIInChI=1S/C11H13BrN2O3S/c1-14(6-5-13)18(15,16)8-9-7-10(17-2)3-4-11(9)12/h3-4,7H,6,8H2,1-2H3
InChIKeyLHOXYSLNGFGARD-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.74
Rot. Bonds5

About 1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide

1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide (PubChem CID 119051555) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide
PubChem CID119051555
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide
SMILESCOc1ccc(Br)c(CS(=O)(=O)N(C)CC#N)c1
InChIInChI=1S/C11H13BrN2O3S/c1-14(6-5-13)18(15,16)8-9-7-10(17-2)3-4-11(9)12/h3-4,7H,6,8H2,1-2H3
InChIKeyLHOXYSLNGFGARD-UHFFFAOYSA-N
XLogP1.74
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(cyanomethyl)-5-methoxy-N-methylbenzenesulfonamide
CID 75505544
3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile
CID 65323331
3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 65379304
2-bromo-N,N-bis(cyanomethyl)-5-methoxybenzamide
CID 60659165
3-[(2-bromo-5-methoxyphenyl)methylsulfonyl]-5-fluoroaniline
CID 81191731
1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide
CID 99837751
4-[(2-bromo-5-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120425
2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide
CID 75473158
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180750
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 86815879
3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
CID 113442362
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylazetidin-3-amine;hydrochloride
CID 120851632

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide (CID 119051555) is 1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide is COc1ccc(Br)c(CS(=O)(=O)N(C)CC#N)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide?
The InChIKey is LHOXYSLNGFGARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-14(6-5-13)18(15,16)8-9-7-10(17-2)3-4-11(9)12/h3-4,7H,6,8H2,1-2H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide?
1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide has a molecular weight of 333.21 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 119051555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).