4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

C22H28N2O5S — CID 6096699

IUPAC4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCOc1cccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)c1
InChIInChI=1S/C22H28N2O5S/c1-18-6-8-21(9-7-18)30(26,27)24-11-10-22(25)23(12-13-24)14-15-29-17-19-4-3-5-20(16-19)28-2/h3-9,16H,10-15,17H2,1-2H3
InChIKeyHADGIDUOCIIJHZ-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.44
Rot. Bonds8

About 4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one

4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 6096699) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID6096699
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCOc1cccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)c1
InChIInChI=1S/C22H28N2O5S/c1-18-6-8-21(9-7-18)30(26,27)24-11-10-22(25)23(12-13-24)14-15-29-17-19-4-3-5-20(16-19)28-2/h3-9,16H,10-15,17H2,1-2H3
InChIKeyHADGIDUOCIIJHZ-UHFFFAOYSA-N
XLogP2.44
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methylphenyl)sulfonyl-4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
CID 6096680
4-[2-[(4-Methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096679
4-(3-Methylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 4803230
4-[2-[(4-Fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096677
4-[2-[(3-Fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096711
3-(2,5-Dimethylphenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 7921207
N-[2-(4-methylphenoxy)ethyl]-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9366247
1-(Benzenesulfonyl)-4-[2-[(4-methylphenyl)methoxy]ethyl]-1,4-diazepan-5-one
CID 16060232
1-(Benzenesulfonyl)-4-(2-phenylmethoxyethyl)-1,4-diazepan-5-one
CID 16060233
1-(Benzenesulfonyl)-4-[2-[(3-methylphenyl)methoxy]ethyl]-1,4-diazepan-5-one
CID 16060235
4-[2-[(4-Methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096667
4-[2-[(2-Methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096676

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 6096699) is 4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is COc1cccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)c1.
What is the InChIKey of 4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is HADGIDUOCIIJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-18-6-8-21(9-7-18)30(26,27)24-11-10-22(25)23(12-13-24)14-15-29-17-19-4-3-5-20(16-19)28-2/h3-9,16H,10-15,17H2,1-2H3.
What are the key properties of 4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one?
4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 432.54 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methoxyphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 6096699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).