2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide

C11H18BrN3O2S — CID 114174899

IUPAC2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1cc(C)c(N)cc1Br
InChIInChI=1S/C11H18BrN3O2S/c1-3-15-18(16,17)5-4-14-11-6-8(2)10(13)7-9(11)12/h6-7,14-15H,3-5,13H2,1-2H3
InChIKeyMLESMROACXHQOQ-UHFFFAOYSA-N
MW336.26 g/mol
LogP1.69
Rot. Bonds6

About 2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide

2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide (PubChem CID 114174899) has the molecular formula C11H18BrN3O2S and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide.

Molecular Properties

Compound Name2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide
PubChem CID114174899
Molecular FormulaC11H18BrN3O2S
Molecular Weight336.26 g/mol
Exact Mass335.03
IUPAC Name2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1cc(C)c(N)cc1Br
InChIInChI=1S/C11H18BrN3O2S/c1-3-15-18(16,17)5-4-14-11-6-8(2)10(13)7-9(11)12/h6-7,14-15H,3-5,13H2,1-2H3
InChIKeyMLESMROACXHQOQ-UHFFFAOYSA-N
XLogP1.69
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-N-(ethylsulfamoyl)-6-methylbenzene-1,3-diamine
CID 114804982
2-[(3-amino-5-bromo-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 106334310
5-amino-2-bromo-N-[2-(ethylsulfamoyl)ethyl]benzenesulfonamide
CID 106333529
2-amino-5-bromo-N-[2-(ethylsulfamoyl)ethyl]benzenesulfonamide
CID 106333542
4-[2-(ethylsulfamoyl)ethylamino]-3-fluorobenzenesulfonamide
CID 106338502
2-(3-amino-5-fluoroanilino)-N-ethylethanesulfonamide
CID 114174884
2-(2-amino-3-methoxyanilino)-N-ethylethanesulfonamide
CID 106334340
3-amino-5-chloro-N-[2-(ethylsulfamoyl)ethyl]-2-methylbenzenesulfonamide
CID 106333439
2-bromo-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 114176009
2-(4-amino-3-ethoxyanilino)-N-ethylethanesulfonamide
CID 106334327
2-(4-amino-2-methylanilino)-N-(2-hydroxyethyl)ethanesulfonamide
CID 58586704
2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine
CID 106037606

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide?
The IUPAC name of 2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide (CID 114174899) is 2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide.
What is the SMILES notation for 2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide?
The canonical SMILES for 2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide is CCNS(=O)(=O)CCNc1cc(C)c(N)cc1Br.
What is the InChIKey of 2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide?
The InChIKey is MLESMROACXHQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2S/c1-3-15-18(16,17)5-4-14-11-6-8(2)10(13)7-9(11)12/h6-7,14-15H,3-5,13H2,1-2H3.
What are the key properties of 2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide?
2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide has a molecular weight of 336.26 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-bromo-5-methylanilino)-N-ethylethanesulfonamide is sourced from PubChem (CID 114174899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).