N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide

C13H15BrN2O2S2 — CID 79987465

IUPACN-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2ccc(N)cc2)sc1Br
InChIInChI=1S/C13H15BrN2O2S2/c1-9-8-12(19-13(9)14)20(17,18)16-7-6-10-2-4-11(15)5-3-10/h2-5,8,16H,6-7,15H2,1H3
InChIKeyGZGWEASCOHEEGK-UHFFFAOYSA-N
MW375.31 g/mol
LogP2.92
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide

N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide (PubChem CID 79987465) has the molecular formula C13H15BrN2O2S2 and a molecular weight of 375.31 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide
PubChem CID79987465
Molecular FormulaC13H15BrN2O2S2
Molecular Weight375.31 g/mol
Exact Mass373.98
IUPAC NameN-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2ccc(N)cc2)sc1Br
InChIInChI=1S/C13H15BrN2O2S2/c1-9-8-12(19-13(9)14)20(17,18)16-7-6-10-2-4-11(15)5-3-10/h2-5,8,16H,6-7,15H2,1H3
InChIKeyGZGWEASCOHEEGK-UHFFFAOYSA-N
XLogP2.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[2-(4-fluorophenyl)ethyl]-4-methylthiophene-2-sulfonamide
CID 79994940
5-bromo-4-methyl-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 79931997
5-bromo-4-methyl-N-[2-(methylamino)ethyl]thiophene-2-sulfonamide;hydrochloride
CID 119972955
N-(3-amino-3-phenylpropyl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 80505327
5-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]-4-methylthiophene-2-sulfonamide
CID 107232063
5-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-methylthiophene-2-sulfonamide
CID 103739636
4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104936210
N-(4-amino-2-bromophenyl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 79988514
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2,2-dimethylpropanamide
CID 106279836
5-bromo-4-methyl-N-prop-2-enylthiophene-2-sulfonamide
CID 79925847
5-bromo-4-methyl-N-(3-propoxypropyl)thiophene-2-sulfonamide
CID 82944213
N-(4-amino-2-cyanophenyl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 79988390

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide (CID 79987465) is N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)NCCc2ccc(N)cc2)sc1Br.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide?
The InChIKey is GZGWEASCOHEEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S2/c1-9-8-12(19-13(9)14)20(17,18)16-7-6-10-2-4-11(15)5-3-10/h2-5,8,16H,6-7,15H2,1H3.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide?
N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide has a molecular weight of 375.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-5-bromo-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 79987465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).