(4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C17H26N2O4S — CID 110809910

IUPAC(4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCOc1c(C)cc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c(C)c1C
InChIInChI=1S/C17H26N2O4S/c1-12-11-15(13(2)14(3)16(12)23-4)17(20)18-7-6-8-19(10-9-18)24(5,21)22/h11H,6-10H2,1-5H3
InChIKeyQWNGZCWKIRKFBW-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.73
Rot. Bonds3

About (4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

(4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110809910) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is (4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110809910
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name(4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCOc1c(C)cc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c(C)c1C
InChIInChI=1S/C17H26N2O4S/c1-12-11-15(13(2)14(3)16(12)23-4)17(20)18-7-6-8-19(10-9-18)24(5,21)22/h11H,6-10H2,1-5H3
InChIKeyQWNGZCWKIRKFBW-UHFFFAOYSA-N
XLogP1.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809921
(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809887
[4-(4-methoxy-2,3,5-trimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110801177
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
(3-methyl-1,2-oxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 43060282
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809950
(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985
(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 107872456
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 112823143
methyl 4-(4-methoxy-2,3,5-trimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818580
2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810009

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110809910) is (4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is COc1c(C)cc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c(C)c1C.
What is the InChIKey of (4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is QWNGZCWKIRKFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-12-11-15(13(2)14(3)16(12)23-4)17(20)18-7-6-8-19(10-9-18)24(5,21)22/h11H,6-10H2,1-5H3.
What are the key properties of (4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
(4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 354.47 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110809910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).