ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate

C16H22N2O5S — CID 69080390

IUPACethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate
SMILESCCOC(=O)CC1CC(=O)NCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O5S/c1-3-23-16(20)11-13-10-15(19)17-8-9-18(13)24(21,22)14-6-4-12(2)5-7-14/h4-7,13H,3,8-11H2,1-2H3,(H,17,19)
InChIKeyBIMMSXLGFLFACO-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.83
Rot. Bonds5

About ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate

ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate (PubChem CID 69080390) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate
PubChem CID69080390
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Nameethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate
SMILESCCOC(=O)CC1CC(=O)NCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O5S/c1-3-23-16(20)11-13-10-15(19)17-8-9-18(13)24(21,22)14-6-4-12(2)5-7-14/h4-7,13H,3,8-11H2,1-2H3,(H,17,19)
InChIKeyBIMMSXLGFLFACO-UHFFFAOYSA-N
XLogP0.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019
ethyl 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479023
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
CID 140981307
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid
CID 69071979
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate
CID 7286192
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate
CID 24859643
ethyl 2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 1382900

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate (CID 69080390) is ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate is CCOC(=O)CC1CC(=O)NCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate?
The InChIKey is BIMMSXLGFLFACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-23-16(20)11-13-10-15(19)17-8-9-18(13)24(21,22)14-6-4-12(2)5-7-14/h4-7,13H,3,8-11H2,1-2H3,(H,17,19).
What are the key properties of ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate?
ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate has a molecular weight of 354.43 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-5-yl]acetate is sourced from PubChem (CID 69080390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).