(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone

C18H28N2O3S — CID 110810074

IUPAC(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C18H28N2O3S/c1-6-24(22,23)20-9-7-8-19(10-11-20)18(21)17-15(4)13(2)12-14(3)16(17)5/h12H,6-11H2,1-5H3
InChIKeyBOFGXGNSOBSRRP-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.42
Rot. Bonds3

About (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone

(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone (PubChem CID 110810074) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone.

Molecular Properties

Compound Name(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone
PubChem CID110810074
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C18H28N2O3S/c1-6-24(22,23)20-9-7-8-19(10-11-20)18(21)17-15(4)13(2)12-14(3)16(17)5/h12H,6-11H2,1-5H3
InChIKeyBOFGXGNSOBSRRP-UHFFFAOYSA-N
XLogP2.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethylsulfonylpiperazin-1-yl)-(2,4,5-trimethylphenyl)methanone
CID 110804694
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone
CID 53016384
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097
ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799183
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110810041
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141
2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810059
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
piperazin-1-yl-(2,3,5,6-tetramethylphenyl)methanone
CID 82130774
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(2-methoxy-3,5-dimethylphenyl)ethanone
CID 110810167
(2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810052

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone?
The IUPAC name of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone (CID 110810074) is (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone.
What is the SMILES notation for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone?
The canonical SMILES for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone is CCS(=O)(=O)N1CCCN(C(=O)c2c(C)c(C)cc(C)c2C)CC1.
What is the InChIKey of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone?
The InChIKey is BOFGXGNSOBSRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-6-24(22,23)20-9-7-8-19(10-11-20)18(21)17-15(4)13(2)12-14(3)16(17)5/h12H,6-11H2,1-5H3.
What are the key properties of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone?
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone has a molecular weight of 352.50 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone is sourced from PubChem (CID 110810074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).