N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide

C21H21BrF5NO4S2 — CID 11570637

IUPACN-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CBr
InChIInChI=1S/C21H21BrF5NO4S2/c1-33(29,30)28-19-8-9-20(11-13(19)12-22,17-10-15(23)4-7-18(17)24)34(31,32)16-5-2-14(3-6-16)21(25,26)27/h2-7,10,13,19,28H,8-9,11-12H2,1H3/t13-,19-,20+/m1/s1
InChIKeyMFBWWOMOTFSCQV-GBLZOACLSA-N
MW590.43 g/mol
LogP4.77
Rot. Bonds6

About N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide

N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide (PubChem CID 11570637) has the molecular formula C21H21BrF5NO4S2 and a molecular weight of 590.43 g/mol. Its IUPAC name is N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide
PubChem CID11570637
Molecular FormulaC21H21BrF5NO4S2
Molecular Weight590.43 g/mol
Exact Mass589.00
IUPAC NameN-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CBr
InChIInChI=1S/C21H21BrF5NO4S2/c1-33(29,30)28-19-8-9-20(11-13(19)12-22,17-10-15(23)4-7-18(17)24)34(31,32)16-5-2-14(3-6-16)21(25,26)27/h2-7,10,13,19,28H,8-9,11-12H2,1H3/t13-,19-,20+/m1/s1
InChIKeyMFBWWOMOTFSCQV-GBLZOACLSA-N
XLogP4.77
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide
CID 134939322
[(1R,2R,4R)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate
CID 59676648
N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]pyrrolidine-1-sulfonamide
CID 10053334
(4aR,6R,8aS)-6-(2,5-difluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,4a,5,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
CID 59676649
methane;trans-(2R,4R)-4-(2,5-difluorophenyl)-2-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
CID 159831923
N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide
CID 70321857
1,4-difluoro-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethylsulfonylmethyl)cyclobutyl]benzene
CID 58150200
7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine
CID 142966893
N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide
CID 20781255
4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one
CID 168752658
N-[4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]pyrrolidine-1-sulfonamide
CID 21048994
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile
CID 23590944

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide?
The IUPAC name of N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide (CID 11570637) is N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CBr.
What is the InChIKey of N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide?
The InChIKey is MFBWWOMOTFSCQV-GBLZOACLSA-N. The full InChI is InChI=1S/C21H21BrF5NO4S2/c1-33(29,30)28-19-8-9-20(11-13(19)12-22,17-10-15(23)4-7-18(17)24)34(31,32)16-5-2-14(3-6-16)21(25,26)27/h2-7,10,13,19,28H,8-9,11-12H2,1H3/t13-,19-,20+/m1/s1.
What are the key properties of N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide?
N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide has a molecular weight of 590.43 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide is sourced from PubChem (CID 11570637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).