N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide

C13H14BrClN2O2S2 — CID 106078949

IUPACN-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
SMILESCNCc1sccc1S(=O)(=O)Nc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C13H14BrClN2O2S2/c1-8-5-9(14)11(6-10(8)15)17-21(18,19)13-3-4-20-12(13)7-16-2/h3-6,16-17H,7H2,1-2H3
InChIKeyYVTZOBXUMXZSLU-UHFFFAOYSA-N
MW409.76 g/mol
LogP3.99
Rot. Bonds5

About N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide

N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide (PubChem CID 106078949) has the molecular formula C13H14BrClN2O2S2 and a molecular weight of 409.76 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
PubChem CID106078949
Molecular FormulaC13H14BrClN2O2S2
Molecular Weight409.76 g/mol
Exact Mass407.94
IUPAC NameN-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
SMILESCNCc1sccc1S(=O)(=O)Nc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C13H14BrClN2O2S2/c1-8-5-9(14)11(6-10(8)15)17-21(18,19)13-3-4-20-12(13)7-16-2/h3-6,16-17H,7H2,1-2H3
InChIKeyYVTZOBXUMXZSLU-UHFFFAOYSA-N
XLogP3.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.76
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106057534
3-bromo-N-(2-bromo-5-chloro-4-methylphenyl)thiophene-2-sulfonamide
CID 113445600
N-(5-chloro-2-fluorophenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106030361
N-(3,4-dichlorophenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106059497
N-(5-bromo-3-methyl-2-pyridinyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106076794
N-(4-methoxy-2-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106056030
N-(5-bromo-6-methyl-2-pyridinyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106070384
N-(3-fluoro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 107429534
N-(3-bromo-4-methoxyphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106067026
N-(2,5-dibromophenyl)-2-(ethylaminomethyl)thiophene-3-sulfonamide
CID 106007249
N-(4-bromo-2-methylphenyl)-2-(hydroxymethyl)thiophene-3-sulfonamide
CID 107425265
N-(2-bromo-5-chloro-4-methylphenyl)benzenesulfonamide
CID 113443382

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide?
The IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide (CID 106078949) is N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide.
What is the SMILES notation for N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide?
The canonical SMILES for N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide is CNCc1sccc1S(=O)(=O)Nc1cc(Cl)c(C)cc1Br.
What is the InChIKey of N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide?
The InChIKey is YVTZOBXUMXZSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2S2/c1-8-5-9(14)11(6-10(8)15)17-21(18,19)13-3-4-20-12(13)7-16-2/h3-6,16-17H,7H2,1-2H3.
What are the key properties of N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide?
N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide has a molecular weight of 409.76 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chloro-4-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 106078949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).