3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide

C13H16BrN3O2S2 — CID 106037282

IUPAC3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCc2ccc(Br)s2)c(N)c1
InChIInChI=1S/C13H16BrN3O2S2/c1-16-21(18,19)10-3-4-12(11(15)8-10)17-7-6-9-2-5-13(14)20-9/h2-5,8,16-17H,6-7,15H2,1H3
InChIKeyAEMYQEJIMKLKBM-UHFFFAOYSA-N
MW390.33 g/mol
LogP2.66
Rot. Bonds6

About 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide

3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide (PubChem CID 106037282) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
PubChem CID106037282
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC Name3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCc2ccc(Br)s2)c(N)c1
InChIInChI=1S/C13H16BrN3O2S2/c1-16-21(18,19)10-3-4-12(11(15)8-10)17-7-6-9-2-5-13(14)20-9/h2-5,8,16-17H,6-7,15H2,1H3
InChIKeyAEMYQEJIMKLKBM-UHFFFAOYSA-N
XLogP2.66
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
CID 106037358
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 54935258
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide
CID 106035186
2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine
CID 106037606
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
CID 106035121
4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-methoxybenzenesulfonamide
CID 106035151
3-amino-4-(tert-butylamino)-N-methylbenzenesulfonamide
CID 43449158
3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide
CID 61127962
3-amino-4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 60920158
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 106035146

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide (CID 106037282) is 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(NCCc2ccc(Br)s2)c(N)c1.
What is the InChIKey of 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide?
The InChIKey is AEMYQEJIMKLKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c1-16-21(18,19)10-3-4-12(11(15)8-10)17-7-6-9-2-5-13(14)20-9/h2-5,8,16-17H,6-7,15H2,1H3.
What are the key properties of 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide?
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide has a molecular weight of 390.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 106037282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).