1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide

C16H16BrF2NO2S — CID 95789740

IUPAC1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide
SMILESC[C@@H](c1ccc(F)cc1)N(C)S(=O)(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C16H16BrF2NO2S/c1-11(12-4-7-15(18)8-5-12)20(2)23(21,22)10-13-3-6-14(17)9-16(13)19/h3-9,11H,10H2,1-2H3/t11-/m0/s1
InChIKeyAJQPHGVONBCBSK-NSHDSACASA-N
MW404.28 g/mol
LogP4.25
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide

1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide (PubChem CID 95789740) has the molecular formula C16H16BrF2NO2S and a molecular weight of 404.28 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide
PubChem CID95789740
Molecular FormulaC16H16BrF2NO2S
Molecular Weight404.28 g/mol
Exact Mass403.01
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide
SMILESC[C@@H](c1ccc(F)cc1)N(C)S(=O)(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C16H16BrF2NO2S/c1-11(12-4-7-15(18)8-5-12)20(2)23(21,22)10-13-3-6-14(17)9-16(13)19/h3-9,11H,10H2,1-2H3/t11-/m0/s1
InChIKeyAJQPHGVONBCBSK-NSHDSACASA-N
XLogP4.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347202
4-bromo-1-(difluoromethylsulfonylmethyl)-2-fluorobenzene
CID 136560911
4-bromo-1-[3-bromo-2-(4-fluorophenyl)propyl]-2-fluorobenzene
CID 79435639
N-[1-(4-bromophenyl)ethyl]-N-methylethenesulfonamide
CID 167991901
3-(4-bromo-2-fluorophenyl)-2-(4-fluorophenyl)propan-1-ol
CID 79438236
4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 16594985
N-[1-(4-fluorophenyl)ethyl]-N-methylbenzenesulfonamide
CID 47096598
4-bromo-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027326
N-ethyl-N-[1-(4-fluorophenyl)ethyl]ethanesulfonamide
CID 61357200
4-bromo-2-fluoro-1-[(4-fluorophenoxy)methyl]benzene
CID 55027056
4-bromo-1-[(4-chlorophenyl)sulfonylmethyl]-2-fluorobenzene
CID 604533
4-bromo-N-[(2,4-difluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 31818108

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide (CID 95789740) is 1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide is C[C@@H](c1ccc(F)cc1)N(C)S(=O)(=O)Cc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide?
The InChIKey is AJQPHGVONBCBSK-NSHDSACASA-N. The full InChI is InChI=1S/C16H16BrF2NO2S/c1-11(12-4-7-15(18)8-5-12)20(2)23(21,22)10-13-3-6-14(17)9-16(13)19/h3-9,11H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide?
1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide has a molecular weight of 404.28 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 95789740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).