2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

C16H23ClN2O4S — CID 110809985

IUPAC2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCOc1cc(C)c(CC(=O)N2CCCN(S(C)(=O)=O)CC2)cc1Cl
InChIInChI=1S/C16H23ClN2O4S/c1-12-9-15(23-2)14(17)10-13(12)11-16(20)18-5-4-6-19(8-7-18)24(3,21)22/h9-10H,4-8,11H2,1-3H3
InChIKeyONLDUBJJYJKCMN-UHFFFAOYSA-N
MW374.89 g/mol
LogP1.69
Rot. Bonds4

About 2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 110809985) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID110809985
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Name2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCOc1cc(C)c(CC(=O)N2CCCN(S(C)(=O)=O)CC2)cc1Cl
InChIInChI=1S/C16H23ClN2O4S/c1-12-9-15(23-2)14(17)10-13(12)11-16(20)18-5-4-6-19(8-7-18)24(3,21)22/h9-10H,4-8,11H2,1-3H3
InChIKeyONLDUBJJYJKCMN-UHFFFAOYSA-N
XLogP1.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810009
1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796584
2-(5-chloro-4-methoxy-2-methylphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 110800542
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone
CID 110805650
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810001
2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804625
1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805906
(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809921
1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110804747
1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 110768671
(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809887
1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807420

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 110809985) is 2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is COc1cc(C)c(CC(=O)N2CCCN(S(C)(=O)=O)CC2)cc1Cl.
What is the InChIKey of 2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is ONLDUBJJYJKCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-12-9-15(23-2)14(17)10-13(12)11-16(20)18-5-4-6-19(8-7-18)24(3,21)22/h9-10H,4-8,11H2,1-3H3.
What are the key properties of 2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 374.89 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 110809985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).