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

C21H21BrF5NO4S2 — CID 134939322

IUPACN-[(1R,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)CC1CBr
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-CFNCIARGSA-N
MW590.43 g/mol
LogP4.77
Rot. Bonds6

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

N-[(1R,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide (PubChem CID 134939322) has the molecular formula C21H21BrF5NO4S2 and a molecular weight of 590.43 g/mol. Its IUPAC name is N-[(1R,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide
PubChem CID134939322
Molecular FormulaC21H21BrF5NO4S2
Molecular Weight590.43 g/mol
Exact Mass589.00
IUPAC NameN-[(1R,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)CC1CBr
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-CFNCIARGSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(1R,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide?
The IUPAC name of N-[(1R,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide (CID 134939322) is N-[(1R,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(1R,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(1R,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)CC1CBr.
What is the InChIKey of N-[(1R,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide?
The InChIKey is MFBWWOMOTFSCQV-CFNCIARGSA-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,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide?
N-[(1R,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,4S)-2-(bromomethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanesulfonamide is sourced from PubChem (CID 134939322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).