N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline

C12H10BrF2NO2S2 — CID 43683904

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2cc(Br)cs2)cc1)C(F)F
InChIInChI=1S/C12H10BrF2NO2S2/c13-8-5-10(19-7-8)6-16-9-1-3-11(4-2-9)20(17,18)12(14)15/h1-5,7,12,16H,6H2
InChIKeyAFLYEEVYKWIJJE-UHFFFAOYSA-N
MW382.25 g/mol
LogP4.12
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline

N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline (PubChem CID 43683904) has the molecular formula C12H10BrF2NO2S2 and a molecular weight of 382.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
PubChem CID43683904
Molecular FormulaC12H10BrF2NO2S2
Molecular Weight382.25 g/mol
Exact Mass380.93
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2cc(Br)cs2)cc1)C(F)F
InChIInChI=1S/C12H10BrF2NO2S2/c13-8-5-10(19-7-8)6-16-9-1-3-11(4-2-9)20(17,18)12(14)15/h1-5,7,12,16H,6H2
InChIKeyAFLYEEVYKWIJJE-UHFFFAOYSA-N
XLogP4.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 102832162
4-(difluoromethylsulfonyl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759433
N-[(3-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 78983812
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 43673183
N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683883
1-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]ethanone
CID 115586166
4-(difluoromethylsulfonyl)-N-(thiadiazol-4-ylmethyl)aniline
CID 43683901
2-amino-4-[(4-bromothiophen-2-yl)methylamino]benzenesulfonamide
CID 79466376
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline
CID 43455311
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
2-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 43714168

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline (CID 43683904) is N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCc2cc(Br)cs2)cc1)C(F)F.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline?
The InChIKey is AFLYEEVYKWIJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO2S2/c13-8-5-10(19-7-8)6-16-9-1-3-11(4-2-9)20(17,18)12(14)15/h1-5,7,12,16H,6H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline?
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline has a molecular weight of 382.25 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 43683904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).