3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide

C12H12Br2N2O2S2 — CID 43790989

IUPAC3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide
SMILESCC(Nc1ccc(S(N)(=O)=O)cc1Br)c1sccc1Br
InChIInChI=1S/C12H12Br2N2O2S2/c1-7(12-9(13)4-5-19-12)16-11-3-2-8(6-10(11)14)20(15,17)18/h2-7,16H,1H3,(H2,15,17,18)
InChIKeyPOQPKKUPBUGGIC-UHFFFAOYSA-N
MW440.18 g/mol
LogP4.09
Rot. Bonds4

About 3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide

3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide (PubChem CID 43790989) has the molecular formula C12H12Br2N2O2S2 and a molecular weight of 440.18 g/mol. Its IUPAC name is 3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide
PubChem CID43790989
Molecular FormulaC12H12Br2N2O2S2
Molecular Weight440.18 g/mol
Exact Mass437.87
IUPAC Name3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide
SMILESCC(Nc1ccc(S(N)(=O)=O)cc1Br)c1sccc1Br
InChIInChI=1S/C12H12Br2N2O2S2/c1-7(12-9(13)4-5-19-12)16-11-3-2-8(6-10(11)14)20(15,17)18/h2-7,16H,1H3,(H2,15,17,18)
InChIKeyPOQPKKUPBUGGIC-UHFFFAOYSA-N
XLogP4.09
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.18
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(1-thiophen-2-ylethylamino)benzenesulfonamide
CID 43745716
3-bromo-4-(propan-2-ylamino)benzenesulfonamide
CID 43745736
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline
CID 43761452
N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline
CID 43781120
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline
CID 43758862
3-bromo-4-(pentan-2-ylamino)benzenesulfonamide
CID 43745707
4-[1-(3-bromothiophen-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 43780736
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline
CID 107609332
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 60792050
3-bromo-4-[1-(furan-2-yl)propylamino]benzenesulfonamide
CID 62632723
3-bromo-4-(1,3-thiazol-2-ylmethylamino)benzenesulfonamide
CID 55248530
N-[1-(3-bromothiophen-2-yl)ethyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43781654

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide (CID 43790989) is 3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide is CC(Nc1ccc(S(N)(=O)=O)cc1Br)c1sccc1Br.
What is the InChIKey of 3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide?
The InChIKey is POQPKKUPBUGGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2O2S2/c1-7(12-9(13)4-5-19-12)16-11-3-2-8(6-10(11)14)20(15,17)18/h2-7,16H,1H3,(H2,15,17,18).
What are the key properties of 3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide?
3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide has a molecular weight of 440.18 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 43790989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).