3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide

C12H14BrN3O2S2 — CID 106037433

IUPAC3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide
SMILESNc1cc(NCCc2ccc(Br)s2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H14BrN3O2S2/c13-12-2-1-10(19-12)3-4-16-9-5-8(14)6-11(7-9)20(15,17)18/h1-2,5-7,16H,3-4,14H2,(H2,15,17,18)
InChIKeyDCYGYTPBIBXVQR-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.39
Rot. Bonds5

About 3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide

3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide (PubChem CID 106037433) has the molecular formula C12H14BrN3O2S2 and a molecular weight of 376.30 g/mol. Its IUPAC name is 3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide
PubChem CID106037433
Molecular FormulaC12H14BrN3O2S2
Molecular Weight376.30 g/mol
Exact Mass374.97
IUPAC Name3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide
SMILESNc1cc(NCCc2ccc(Br)s2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H14BrN3O2S2/c13-12-2-1-10(19-12)3-4-16-9-5-8(14)6-11(7-9)20(15,17)18/h1-2,5-7,16H,3-4,14H2,(H2,15,17,18)
InChIKeyDCYGYTPBIBXVQR-UHFFFAOYSA-N
XLogP2.39
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.39
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

3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine
CID 106037597
5-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2,3-difluorobenzenesulfonamide
CID 106035077
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzenesulfonamide
CID 104868385
3-amino-5-[2-(2-methylpyrazol-3-yl)ethylamino]benzenesulfonamide
CID 103004382
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 30696855
2-(3-amino-5-sulfamoylanilino)ethylurea
CID 83115831
4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106037282
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039782
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide
CID 106035109
1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone
CID 106037639
1-(4-aminophenyl)-N-[2-(5-bromothiophen-2-yl)ethyl]methanesulfonamide
CID 106035136

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide (CID 106037433) is 3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide is Nc1cc(NCCc2ccc(Br)s2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide?
The InChIKey is DCYGYTPBIBXVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S2/c13-12-2-1-10(19-12)3-4-16-9-5-8(14)6-11(7-9)20(15,17)18/h1-2,5-7,16H,3-4,14H2,(H2,15,17,18).
What are the key properties of 3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide?
3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide has a molecular weight of 376.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 106037433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).