N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide

C32H27F2NO3S — CID 66554417

IUPACN-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc([C@H](NS(=O)(=O)c2ccc(C)cc2)C2=CCC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C32H27F2NO3S/c1-21-3-7-23(8-4-21)30(35-39(37,38)28-17-5-22(2)6-18-28)29-19-20-32(31(29)36,24-9-13-26(33)14-10-24)25-11-15-27(34)16-12-25/h3-19,30,35H,20H2,1-2H3/t30-/m0/s1
InChIKeyGUCBKYJDQGWTBL-PMERELPUSA-N
MW543.64 g/mol
LogP6.49
Rot. Bonds7

About N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide

N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 66554417) has the molecular formula C32H27F2NO3S and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID66554417
Molecular FormulaC32H27F2NO3S
Molecular Weight543.64 g/mol
Exact Mass543.17
IUPAC NameN-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc([C@H](NS(=O)(=O)c2ccc(C)cc2)C2=CCC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C32H27F2NO3S/c1-21-3-7-23(8-4-21)30(35-39(37,38)28-17-5-22(2)6-18-28)29-19-20-32(31(29)36,24-9-13-26(33)14-10-24)25-11-15-27(34)16-12-25/h3-19,30,35H,20H2,1-2H3/t30-/m0/s1
InChIKeyGUCBKYJDQGWTBL-PMERELPUSA-N
XLogP6.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 56.49
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
N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide
CID 11058536
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
N-[(S)-(4-chlorophenyl)-(3,4-difluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 134952581
N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide
CID 122225215
4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide
CID 101213725
N-[(4-fluorophenyl)-(2-pyridin-2-ylcyclohexen-1-yl)methyl]-4-methylbenzenesulfonamide
CID 66575261
4-methyl-N-[2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-fluorophenyl)pentyl]benzenesulfonamide
CID 11677675
N-[(5-fluoro-4,7-dihydro-1H-indol-2-yl)-phenylmethyl]-4-methylbenzenesulfonamide
CID 141268225
4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 8844443
N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide
CID 23649829

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide (CID 66554417) is N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc([C@H](NS(=O)(=O)c2ccc(C)cc2)C2=CCC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is GUCBKYJDQGWTBL-PMERELPUSA-N. The full InChI is InChI=1S/C32H27F2NO3S/c1-21-3-7-23(8-4-21)30(35-39(37,38)28-17-5-22(2)6-18-28)29-19-20-32(31(29)36,24-9-13-26(33)14-10-24)25-11-15-27(34)16-12-25/h3-19,30,35H,20H2,1-2H3/t30-/m0/s1.
What are the key properties of N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide?
N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 543.64 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4,4-bis(4-fluorophenyl)-5-oxocyclopenten-1-yl]-(4-methylphenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 66554417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).