3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione

C21H22FNO5S — CID 58339425

IUPAC3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione
SMILESCOc1ccc(F)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H22FNO5S/c1-14-3-8-19(9-4-14)29(26,27)23-13-18(24)7-5-15(21(23)25)11-16-12-17(22)6-10-20(16)28-2/h3-4,6,8-10,12,15H,5,7,11,13H2,1-2H3
InChIKeyRMNKAPKDPAWMSZ-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.88
Rot. Bonds5

About 3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione

3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione (PubChem CID 58339425) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione.

Molecular Properties

Compound Name3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione
PubChem CID58339425
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione
SMILESCOc1ccc(F)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H22FNO5S/c1-14-3-8-19(9-4-14)29(26,27)23-13-18(24)7-5-15(21(23)25)11-16-12-17(22)6-10-20(16)28-2/h3-4,6,8-10,12,15H,5,7,11,13H2,1-2H3
InChIKeyRMNKAPKDPAWMSZ-UHFFFAOYSA-N
XLogP2.88
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione
CID 58339367
1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
CID 58339278
2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid
CID 58339399
1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione
CID 58339381
2-[(5-fluoro-2-methoxyphenyl)methyl]cyclohexan-1-one
CID 82083610
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride
CID 66935524
1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione
CID 58339163
1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604
2-[(4S)-5-methoxy-7-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]ethanol
CID 167543822
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 8818419
methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate
CID 166623860

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione?
The IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione (CID 58339425) is 3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione.
What is the SMILES notation for 3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione?
The canonical SMILES for 3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione is COc1ccc(F)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione?
The InChIKey is RMNKAPKDPAWMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-14-3-8-19(9-4-14)29(26,27)23-13-18(24)7-5-15(21(23)25)11-16-12-17(22)6-10-20(16)28-2/h3-4,6,8-10,12,15H,5,7,11,13H2,1-2H3.
What are the key properties of 3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione?
3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione has a molecular weight of 419.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylazepane-2,6-dione is sourced from PubChem (CID 58339425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).