3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide

C12H19BrN2O2S — CID 113288288

IUPAC3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H19BrN2O2S/c1-4-9(3)15(5-2)18(16,17)10-6-7-11(13)12(14)8-10/h6-9H,4-5,14H2,1-3H3
InChIKeyIULIQDMVJXVDSS-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.84
Rot. Bonds5

About 3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide

3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide (PubChem CID 113288288) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide
PubChem CID113288288
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H19BrN2O2S/c1-4-9(3)15(5-2)18(16,17)10-6-7-11(13)12(14)8-10/h6-9H,4-5,14H2,1-3H3
InChIKeyIULIQDMVJXVDSS-UHFFFAOYSA-N
XLogP2.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-butan-2-yl-N-ethyl-3-methoxybenzenesulfonamide
CID 81438339
2-amino-N-butan-2-yl-N-ethylquinoline-6-sulfonamide
CID 62144467
3-amino-4-bromo-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 115329228
3-amino-N-butan-2-yl-5-chloro-N-ethyl-4-methylbenzenesulfonamide
CID 43274192
2-[(3-amino-4-bromophenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 115328962
4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791315
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-fluorobenzenesulfonamide
CID 103270437
N-butan-2-yl-N-ethyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421858
4-acetyl-N-butan-2-yl-N-ethylbenzenesulfonamide
CID 43274837
3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 115328826
3-[butan-2-yl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43274740
3-bromo-4-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzenesulfonamide
CID 106546875

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide (CID 113288288) is 3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide is CCC(C)N(CC)S(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide?
The InChIKey is IULIQDMVJXVDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-4-9(3)15(5-2)18(16,17)10-6-7-11(13)12(14)8-10/h6-9H,4-5,14H2,1-3H3.
What are the key properties of 3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide?
3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide has a molecular weight of 335.27 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide is sourced from PubChem (CID 113288288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).