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

C13H12BrF2NO2S2 — CID 43781120

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1sccc1Br
InChIInChI=1S/C13H12BrF2NO2S2/c1-8(12-11(14)6-7-20-12)17-9-2-4-10(5-3-9)21(18,19)13(15)16/h2-8,13,17H,1H3
InChIKeyQBUPJCUFDNHOPB-UHFFFAOYSA-N
MW396.28 g/mol
LogP4.68
Rot. Bonds5

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

N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline (PubChem CID 43781120) has the molecular formula C13H12BrF2NO2S2 and a molecular weight of 396.28 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline
PubChem CID43781120
Molecular FormulaC13H12BrF2NO2S2
Molecular Weight396.28 g/mol
Exact Mass394.95
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1sccc1Br
InChIInChI=1S/C13H12BrF2NO2S2/c1-8(12-11(14)6-7-20-12)17-9-2-4-10(5-3-9)21(18,19)13(15)16/h2-8,13,17H,1H3
InChIKeyQBUPJCUFDNHOPB-UHFFFAOYSA-N
XLogP4.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline
CID 43761452
4-[1-(3-bromothiophen-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 43780736
3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide
CID 43790989
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline
CID 43759216
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
N-[(3-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 78983812
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
4-(difluoromethylsulfonyl)-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43683889
N-[1-(3-bromothiophen-2-yl)ethyl]-1H-indol-5-amine
CID 43768700
N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline
CID 114382952
5-[1-(3-bromothiophen-2-yl)ethylamino]-1-methylpyridin-2-one
CID 54866057

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline (CID 43781120) is N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline is CC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1sccc1Br.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline?
The InChIKey is QBUPJCUFDNHOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO2S2/c1-8(12-11(14)6-7-20-12)17-9-2-4-10(5-3-9)21(18,19)13(15)16/h2-8,13,17H,1H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline?
N-[1-(3-bromothiophen-2-yl)ethyl]-4-(difluoromethylsulfonyl)aniline has a molecular weight of 396.28 g/mol, XLogP of 4.68, 5 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-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 43781120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).