N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide

C28H25BrFNO2S2 — CID 135060994

IUPACN-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide
SMILESCc1ccc(S(=O)N[C@H](c2ccccc2Br)[C@@H](F)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H25BrFNO2S2/c1-19-11-15-21(16-12-19)34(32)26-10-6-4-8-24(26)27(30)28(23-7-3-5-9-25(23)29)31-35(33)22-17-13-20(2)14-18-22/h3-18,27-28,31H,1-2H3/t27-,28+,34-,35?/m0/s1
InChIKeyIBHBOAMKRKXWBZ-LPDZYJKZSA-N
MW570.55 g/mol
LogP7.30
Rot. Bonds8

About N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide

N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide (PubChem CID 135060994) has the molecular formula C28H25BrFNO2S2 and a molecular weight of 570.55 g/mol. Its IUPAC name is N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide
PubChem CID135060994
Molecular FormulaC28H25BrFNO2S2
Molecular Weight570.55 g/mol
Exact Mass569.05
IUPAC NameN-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide
SMILESCc1ccc(S(=O)N[C@H](c2ccccc2Br)[C@@H](F)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H25BrFNO2S2/c1-19-11-15-21(16-12-19)34(32)26-10-6-4-8-24(26)27(30)28(23-7-3-5-9-25(23)29)31-35(33)22-17-13-20(2)14-18-22/h3-18,27-28,31H,1-2H3/t27-,28+,34-,35?/m0/s1
InChIKeyIBHBOAMKRKXWBZ-LPDZYJKZSA-N
XLogP7.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
CID 57338296
(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
CID 135061397
(S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide
CID 11273733
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
CID 102282736
(S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
CID 57337990
(1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
CID 135061588
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
1-[(1R,2R)-3-(benzenesulfonyl)-2-(4-chlorophenyl)-1-fluoropropyl]-2-[(S)-(4-methylphenyl)sulfinyl]benzene
CID 57342300
(E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile
CID 102292041
N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 16754095
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate
CID 57342647
(R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide
CID 25193571

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide?
The IUPAC name of N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide (CID 135060994) is N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide?
The canonical SMILES for N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide is Cc1ccc(S(=O)N[C@H](c2ccccc2Br)[C@@H](F)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide?
The InChIKey is IBHBOAMKRKXWBZ-LPDZYJKZSA-N. The full InChI is InChI=1S/C28H25BrFNO2S2/c1-19-11-15-21(16-12-19)34(32)26-10-6-4-8-24(26)27(30)28(23-7-3-5-9-25(23)29)31-35(33)22-17-13-20(2)14-18-22/h3-18,27-28,31H,1-2H3/t27-,28+,34-,35?/m0/s1.
What are the key properties of N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide?
N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide has a molecular weight of 570.55 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 135060994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).