1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone

C18H22N2O4S — CID 39977224

IUPAC1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone
SMILESCS(=O)(=O)N1CCCN(C(=O)COc2cccc3ccccc23)CC1
InChIInChI=1S/C18H22N2O4S/c1-25(22,23)20-11-5-10-19(12-13-20)18(21)14-24-17-9-4-7-15-6-2-3-8-16(15)17/h2-4,6-9H,5,10-14H2,1H3
InChIKeyDIKIGSIMXWTDGI-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.71
Rot. Bonds4

About 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone

1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone (PubChem CID 39977224) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone.

Molecular Properties

Compound Name1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone
PubChem CID39977224
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone
SMILESCS(=O)(=O)N1CCCN(C(=O)COc2cccc3ccccc23)CC1
InChIInChI=1S/C18H22N2O4S/c1-25(22,23)20-11-5-10-19(12-13-20)18(21)14-24-17-9-4-7-15-6-2-3-8-16(15)17/h2-4,6-9H,5,10-14H2,1H3
InChIKeyDIKIGSIMXWTDGI-UHFFFAOYSA-N
XLogP1.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528
2-(1-methylindol-4-yl)oxy-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110205754
N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]phenyl]acetamide
CID 31675809
1-morpholin-4-yl-2-naphthalen-1-yloxyethanone
CID 954548
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-naphthalen-1-yloxyethanone
CID 112823841
2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210
2-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid
CID 2050442
4-[4-(2-naphthalen-1-yloxyacetyl)piperazine-1-carbonyl]benzoic acid
CID 2050449
3-(4-methoxyphenyl)-1-[4-(2-naphthalen-1-yloxyacetyl)piperazin-1-yl]propan-1-one
CID 112823833
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-(3-aminopiperidin-1-yl)-2-naphthalen-1-yloxyethanone;hydrochloride
CID 119379609
1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone
CID 1010742

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone?
The IUPAC name of 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone (CID 39977224) is 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone.
What is the SMILES notation for 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone?
The canonical SMILES for 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone is CS(=O)(=O)N1CCCN(C(=O)COc2cccc3ccccc23)CC1.
What is the InChIKey of 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone?
The InChIKey is DIKIGSIMXWTDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-25(22,23)20-11-5-10-19(12-13-20)18(21)14-24-17-9-4-7-15-6-2-3-8-16(15)17/h2-4,6-9H,5,10-14H2,1H3.
What are the key properties of 1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone?
1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone has a molecular weight of 362.45 g/mol, XLogP of 1.71, 4 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-naphthalen-1-yloxyethanone is sourced from PubChem (CID 39977224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).