2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride

C10H13BrClF3N2O2S — CID 120708659

IUPAC2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Br.Cl
InChIInChI=1S/C10H12BrF3N2O2S.ClH/c1-15-4-5-16-19(17,18)9-6-7(10(12,13)14)2-3-8(9)11;/h2-3,6,15-16H,4-5H2,1H3;1H
InChIKeyLNNIHWRVQUFVIB-UHFFFAOYSA-N
MW397.64 g/mol
LogP2.39
Rot. Bonds5

About 2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride

2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 120708659) has the molecular formula C10H13BrClF3N2O2S and a molecular weight of 397.64 g/mol. Its IUPAC name is 2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID120708659
Molecular FormulaC10H13BrClF3N2O2S
Molecular Weight397.64 g/mol
Exact Mass395.95
IUPAC Name2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Br.Cl
InChIInChI=1S/C10H12BrF3N2O2S.ClH/c1-15-4-5-16-19(17,18)9-6-7(10(12,13)14)2-3-8(9)11;/h2-3,6,15-16H,4-5H2,1H3;1H
InChIKeyLNNIHWRVQUFVIB-UHFFFAOYSA-N
XLogP2.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.64
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973114
N-(3-amino-2,2-difluoropropyl)-2-bromo-5-(trifluoromethyl)benzenesulfonamide
CID 120712948
N-[2-(ethylamino)ethyl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119973462
2-bromo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120708929
2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
4-bromo-2,3-dichloro-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 120708767
4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973263
N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 91659841
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62658357
N-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 3824070
2-bromo-N-[2-(ethylamino)ethyl]-5-fluorobenzenesulfonamide
CID 119973707
4-methyl-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119972929

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 120708659) is 2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is CNCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Br.Cl.
What is the InChIKey of 2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is LNNIHWRVQUFVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O2S.ClH/c1-15-4-5-16-19(17,18)9-6-7(10(12,13)14)2-3-8(9)11;/h2-3,6,15-16H,4-5H2,1H3;1H.
What are the key properties of 2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 397.64 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120708659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).