N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide

C17H17ClFNO5S2 — CID 86666784

IUPACN-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide
SMILESCC(=O)c1cc(Cl)c(C)c(N(S(C)(=O)=O)S(C)(=O)=O)c1-c1cccc(F)c1
InChIInChI=1S/C17H17ClFNO5S2/c1-10-15(18)9-14(11(2)21)16(12-6-5-7-13(19)8-12)17(10)20(26(3,22)23)27(4,24)25/h5-9H,1-4H3
InChIKeyNPVAPTVAYVKEHF-UHFFFAOYSA-N
MW433.91 g/mol
LogP3.38
Rot. Bonds5

About N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide

N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 86666784) has the molecular formula C17H17ClFNO5S2 and a molecular weight of 433.91 g/mol. Its IUPAC name is N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID86666784
Molecular FormulaC17H17ClFNO5S2
Molecular Weight433.91 g/mol
Exact Mass433.02
IUPAC NameN-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide
SMILESCC(=O)c1cc(Cl)c(C)c(N(S(C)(=O)=O)S(C)(=O)=O)c1-c1cccc(F)c1
InChIInChI=1S/C17H17ClFNO5S2/c1-10-15(18)9-14(11(2)21)16(12-6-5-7-13(19)8-12)17(10)20(26(3,22)23)27(4,24)25/h5-9H,1-4H3
InChIKeyNPVAPTVAYVKEHF-UHFFFAOYSA-N
XLogP3.38
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-acetyl-N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]acetamide
CID 86666777
[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-carboxycarbamic acid
CID 88536419
1-[3-bromo-5-chloro-2-(3-fluorophenyl)-4-methylphenyl]ethanone
CID 88536133
1-[2-chloro-4-(3-fluorophenyl)phenyl]ethanone
CID 82770292
1-[5-chloro-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-(3-fluorophenyl)-4-methylphenyl]ethanone
CID 86666810
4-chloro-3-(3-fluorophenyl)-2-methylpyridine
CID 165448690
1-[2-(3-fluorophenyl)-4,5-dimethyl-3-(2H-tetrazol-5-yl)phenyl]ethanone
CID 163817482
1-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]ethanone
CID 105455963
2-chloro-4-(3-fluorophenyl)benzoate
CID 86307112
methyl 4,6-dichloro-5-(3-fluorophenyl)pyrimidine-2-carboxylate
CID 79440276
1-(5-chloro-4-fluoro-2-hydroxy-3-methylphenyl)ethanone
CID 89425768
1-[2-chloro-4-(2,3-dimethylphenyl)phenyl]ethanone
CID 82769802

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide (CID 86666784) is N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide is CC(=O)c1cc(Cl)c(C)c(N(S(C)(=O)=O)S(C)(=O)=O)c1-c1cccc(F)c1.
What is the InChIKey of N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is NPVAPTVAYVKEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO5S2/c1-10-15(18)9-14(11(2)21)16(12-6-5-7-13(19)8-12)17(10)20(26(3,22)23)27(4,24)25/h5-9H,1-4H3.
What are the key properties of N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide?
N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 433.91 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-5-chloro-2-(3-fluorophenyl)-6-methylphenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 86666784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).