5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide

C12H15BrN2O3S — CID 167978214

IUPAC5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide
SMILESCCN(C(C)C#N)S(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H15BrN2O3S/c1-4-15(9(2)8-14)19(16,17)12-7-10(13)5-6-11(12)18-3/h5-7,9H,4H2,1-3H3
InChIKeyRMDYQROWIVEECD-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.38
Rot. Bonds5

About 5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide

5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide (PubChem CID 167978214) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide
PubChem CID167978214
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide
SMILESCCN(C(C)C#N)S(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H15BrN2O3S/c1-4-15(9(2)8-14)19(16,17)12-7-10(13)5-6-11(12)18-3/h5-7,9H,4H2,1-3H3
InChIKeyRMDYQROWIVEECD-UHFFFAOYSA-N
XLogP2.38
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-methoxy-N-propan-2-yl-N-propylbenzenesulfonamide
CID 54922238
5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61059880
2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829123
5-bromo-N-ethyl-2-methoxy-N-(2-methylbutyl)benzenesulfonamide
CID 79470791
5-bromo-2-methoxy-N,N-dipropylbenzenesulfonamide
CID 7749525
5-bromo-N-[2-(diethylamino)ethyl]-N-ethyl-2-methoxybenzenesulfonamide
CID 3751126
5-amino-N-butan-2-yl-N-ethyl-2-methoxybenzenesulfonamide
CID 43274191
3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
CID 116855306
N-(1-cyanoethyl)-N-ethyl-2-fluoro-4-methylbenzenesulfonamide
CID 167780707
5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 15590963
(5-bromo-2-methoxyphenyl)-imino-oxo-propan-2-yl-λ6-sulfane
CID 131493144
4-bromo-1-methoxy-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54967949

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide?
The IUPAC name of 5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide (CID 167978214) is 5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide is CCN(C(C)C#N)S(=O)(=O)c1cc(Br)ccc1OC.
What is the InChIKey of 5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide?
The InChIKey is RMDYQROWIVEECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-4-15(9(2)8-14)19(16,17)12-7-10(13)5-6-11(12)18-3/h5-7,9H,4H2,1-3H3.
What are the key properties of 5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide?
5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide has a molecular weight of 347.23 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide is sourced from PubChem (CID 167978214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).