N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline

C13H14BrNO2S2 — CID 43761452

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline
SMILESCC(Nc1ccc(S(C)(=O)=O)cc1)c1sccc1Br
InChIInChI=1S/C13H14BrNO2S2/c1-9(13-12(14)7-8-18-13)15-10-3-5-11(6-4-10)19(2,16)17/h3-9,15H,1-2H3
InChIKeyHFUVYXNIBLQFRG-UHFFFAOYSA-N
MW360.30 g/mol
LogP4.09
Rot. Bonds4

About N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline

N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline (PubChem CID 43761452) has the molecular formula C13H14BrNO2S2 and a molecular weight of 360.30 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline
PubChem CID43761452
Molecular FormulaC13H14BrNO2S2
Molecular Weight360.30 g/mol
Exact Mass358.96
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline
SMILESCC(Nc1ccc(S(C)(=O)=O)cc1)c1sccc1Br
InChIInChI=1S/C13H14BrNO2S2/c1-9(13-12(14)7-8-18-13)15-10-3-5-11(6-4-10)19(2,16)17/h3-9,15H,1-2H3
InChIKeyHFUVYXNIBLQFRG-UHFFFAOYSA-N
XLogP4.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline
CID 43781120
4-[1-(3-bromothiophen-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 43780736
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline
CID 43759216
3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide
CID 43790989
N-[4-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]propanamide
CID 43786026
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 43759920
5-[1-(3-bromothiophen-2-yl)ethylamino]-1-methylpyridin-2-one
CID 54866057
2-[4-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]-N-ethylacetamide
CID 43789468
3-bromo-N-(4-methylsulfonylphenyl)thiophene-2-sulfonamide
CID 61061972
N-methyl-4-[1-(3-methylthiophen-2-yl)ethylamino]benzenesulfonamide
CID 63993060
N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 43757455
5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione
CID 43766297

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline (CID 43761452) is N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline is CC(Nc1ccc(S(C)(=O)=O)cc1)c1sccc1Br.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline?
The InChIKey is HFUVYXNIBLQFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S2/c1-9(13-12(14)7-8-18-13)15-10-3-5-11(6-4-10)19(2,16)17/h3-9,15H,1-2H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline?
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline has a molecular weight of 360.30 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline is sourced from PubChem (CID 43761452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).