3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide

C12H12BrClN2O2S2 — CID 106035186

IUPAC3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCc2ccc(Br)s2)ccc1Cl
InChIInChI=1S/C12H12BrClN2O2S2/c13-12-4-1-8(19-12)5-6-16-20(17,18)9-2-3-10(14)11(15)7-9/h1-4,7,16H,5-6,15H2
InChIKeyCMENDBXQSLIAPV-UHFFFAOYSA-N
MW395.73 g/mol
LogP3.27
Rot. Bonds5

About 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide

3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide (PubChem CID 106035186) has the molecular formula C12H12BrClN2O2S2 and a molecular weight of 395.73 g/mol. Its IUPAC name is 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide
PubChem CID106035186
Molecular FormulaC12H12BrClN2O2S2
Molecular Weight395.73 g/mol
Exact Mass393.92
IUPAC Name3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCc2ccc(Br)s2)ccc1Cl
InChIInChI=1S/C12H12BrClN2O2S2/c13-12-4-1-8(19-12)5-6-16-20(17,18)9-2-3-10(14)11(15)7-9/h1-4,7,16H,5-6,15H2
InChIKeyCMENDBXQSLIAPV-UHFFFAOYSA-N
XLogP3.27
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.73
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-methoxybenzenesulfonamide
CID 106035151
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzenesulfonamide
CID 104868385
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
CID 106035121
3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide
CID 61127962
N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide
CID 106044406
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106037282
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide
CID 106035109
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 106035146
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106095235
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
4-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-methoxybenzenesulfonamide
CID 106034908

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide (CID 106035186) is 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide is Nc1cc(S(=O)(=O)NCCc2ccc(Br)s2)ccc1Cl.
What is the InChIKey of 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide?
The InChIKey is CMENDBXQSLIAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2S2/c13-12-4-1-8(19-12)5-6-16-20(17,18)9-2-3-10(14)11(15)7-9/h1-4,7,16H,5-6,15H2.
What are the key properties of 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide?
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide has a molecular weight of 395.73 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 106035186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).