5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide

C12H16BrN3O3S — CID 65206601

IUPAC5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(CCC#N)S(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H16BrN3O3S/c1-19-8-7-16(6-2-5-14)20(17,18)12-9-10(15)3-4-11(12)13/h3-4,9H,2,6-8,15H2,1H3
InChIKeyRJTLFDFSNICEME-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.58
Rot. Bonds7

About 5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide

5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 65206601) has the molecular formula C12H16BrN3O3S and a molecular weight of 362.25 g/mol. Its IUPAC name is 5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID65206601
Molecular FormulaC12H16BrN3O3S
Molecular Weight362.25 g/mol
Exact Mass361.01
IUPAC Name5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(CCC#N)S(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H16BrN3O3S/c1-19-8-7-16(6-2-5-14)20(17,18)12-9-10(15)3-4-11(12)13/h3-4,9H,2,6-8,15H2,1H3
InChIKeyRJTLFDFSNICEME-UHFFFAOYSA-N
XLogP1.58
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide
CID 63287106
4-bromo-N-(2-cyanoethyl)-3-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 103697572
5-amino-N,N-bis(2-cyanoethyl)-2-fluorobenzenesulfonamide
CID 61140977
3-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63285895
3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide
CID 63287518
4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 54465252
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61218146
3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 115328826
4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61138325
5-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
CID 103099958
5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide
CID 80628049
2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340007

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide (CID 65206601) is 5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide is COCCN(CCC#N)S(=O)(=O)c1cc(N)ccc1Br.
What is the InChIKey of 5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is RJTLFDFSNICEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3S/c1-19-8-7-16(6-2-5-14)20(17,18)12-9-10(15)3-4-11(12)13/h3-4,9H,2,6-8,15H2,1H3.
What are the key properties of 5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide?
5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 362.25 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 65206601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).