N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide

C31H28FNO4S — CID 162349367

IUPACN-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C(=O)c2ccccc2)C(CC(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H28FNO4S/c1-22-12-18-27(19-13-22)38(36,37)33-21-29(31(35)25-10-6-3-7-11-25)28(23-8-4-2-5-9-23)20-30(34)24-14-16-26(32)17-15-24/h2-19,28-29,33H,20-21H2,1H3
InChIKeyMTRUEGLRULOKRQ-UHFFFAOYSA-N
MW529.63 g/mol
LogP5.97
Rot. Bonds11

About N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide

N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide (PubChem CID 162349367) has the molecular formula C31H28FNO4S and a molecular weight of 529.63 g/mol. Its IUPAC name is N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide
PubChem CID162349367
Molecular FormulaC31H28FNO4S
Molecular Weight529.63 g/mol
Exact Mass529.17
IUPAC NameN-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C(=O)c2ccccc2)C(CC(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H28FNO4S/c1-22-12-18-27(19-13-22)38(36,37)33-21-29(31(35)25-10-6-3-7-11-25)28(23-8-4-2-5-9-23)20-30(34)24-14-16-26(32)17-15-24/h2-19,28-29,33H,20-21H2,1H3
InChIKeyMTRUEGLRULOKRQ-UHFFFAOYSA-N
XLogP5.97
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S)-1-(4-fluorophenyl)-3-oxo-2,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135064335
2-[2-(4-fluorobenzoyl)-5-oxo-3,5-diphenylpentyl]propanedinitrile
CID 156788575
(3R)-3-(4-fluoroanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 971422
(3R)-1-(4-fluorophenyl)-3-(4-methylanilino)-3-phenylpropan-1-one
CID 51695922
4-[(N-[2-[(4-methylphenyl)sulfonylamino]-1-phenylethyl]anilino)methyl]benzoic acid
CID 10195931
N-[(2R)-1-hydroxy-4-oxo-4-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 102527600
N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
CID 11220593
(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one
CID 132524867
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
(3R)-3-(4-fluorophenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 766742
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 975376

Frequently Asked Questions

What is the IUPAC name of N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide (CID 162349367) is N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C(=O)c2ccccc2)C(CC(=O)c2ccc(F)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide?
The InChIKey is MTRUEGLRULOKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNO4S/c1-22-12-18-27(19-13-22)38(36,37)33-21-29(31(35)25-10-6-3-7-11-25)28(23-8-4-2-5-9-23)20-30(34)24-14-16-26(32)17-15-24/h2-19,28-29,33H,20-21H2,1H3.
What are the key properties of N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide?
N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide has a molecular weight of 529.63 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzoyl-5-(4-fluorophenyl)-5-oxo-3-phenylpentyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 162349367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).