1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone

C17H26N2O4S — CID 110809986

IUPAC1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(CC(=O)N2CCCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H26N2O4S/c1-14(2)23-16-7-5-15(6-8-16)13-17(20)18-9-4-10-19(12-11-18)24(3,21)22/h5-8,14H,4,9-13H2,1-3H3
InChIKeyHBRDBGWDYCGEAY-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.51
Rot. Bonds5

About 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone

1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone (PubChem CID 110809986) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone
PubChem CID110809986
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(CC(=O)N2CCCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H26N2O4S/c1-14(2)23-16-7-5-15(6-8-16)13-17(20)18-9-4-10-19(12-11-18)24(3,21)22/h5-8,14H,4,9-13H2,1-3H3
InChIKeyHBRDBGWDYCGEAY-UHFFFAOYSA-N
XLogP1.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110809560
1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796548
N-propan-2-yl-4-[2-(4-propan-2-yloxyphenyl)acetyl]piperazine-1-carboxamide
CID 110813014
1-[2-(4-propan-2-yloxyphenyl)acetyl]piperidin-4-one
CID 98019320
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110804623
N-cyclopentyl-4-[2-(4-propan-2-yloxyphenyl)acetyl]piperazine-1-carboxamide
CID 110813016
2-(4-fluorophenyl)-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077726
1-(4-methylsulfonylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 51252178
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110359182
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone
CID 131961363
2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804573
3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 110738782

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone (CID 110809986) is 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone is CC(C)Oc1ccc(CC(=O)N2CCCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone?
The InChIKey is HBRDBGWDYCGEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-14(2)23-16-7-5-15(6-8-16)13-17(20)18-9-4-10-19(12-11-18)24(3,21)22/h5-8,14H,4,9-13H2,1-3H3.
What are the key properties of 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone?
1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone has a molecular weight of 354.47 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 110809986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).