N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide

C25H25FN2O2S — CID 66575261

IUPACN-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C2=C(c3ccccn3)CCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN2O2S/c1-18-9-15-21(16-10-18)31(29,30)28-25(19-11-13-20(26)14-12-19)23-7-3-2-6-22(23)24-8-4-5-17-27-24/h4-5,8-17,25,28H,2-3,6-7H2,1H3
InChIKeyDEKLAQCNRKHYTM-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.58
Rot. Bonds6

About N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide

N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 66575261) has the molecular formula C25H25FN2O2S and a molecular weight of 436.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID66575261
Molecular FormulaC25H25FN2O2S
Molecular Weight436.55 g/mol
Exact Mass436.16
IUPAC NameN-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C2=C(c3ccccn3)CCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN2O2S/c1-18-9-15-21(16-10-18)31(29,30)28-25(19-11-13-20(26)14-12-19)23-7-3-2-6-22(23)24-8-4-5-17-27-24/h4-5,8-17,25,28H,2-3,6-7H2,1H3
InChIKeyDEKLAQCNRKHYTM-UHFFFAOYSA-N
XLogP5.58
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 40939712
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
4-methyl-N-(4-pyridin-2-ylphenyl)benzenesulfonamide
CID 169370373
4-fluoro-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25350052
4-methyl-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 40664770
4-methyl-N-(4-methyl-6-pyridin-2-ylpyrimidin-2-yl)benzenesulfonamide
CID 3513839
N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 66554417
N-[(1S,2S)-1-(4-fluorophenyl)-3-oxo-2,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135064335
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-2-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58292066
2-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917520
N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide
CID 122225215

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide (CID 66575261) is N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C2=C(c3ccccn3)CCCC2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is DEKLAQCNRKHYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2S/c1-18-9-15-21(16-10-18)31(29,30)28-25(19-11-13-20(26)14-12-19)23-7-3-2-6-22(23)24-8-4-5-17-27-24/h4-5,8-17,25,28H,2-3,6-7H2,1H3.
What are the key properties of N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide?
N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 436.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 66575261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).