1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C17H26N2O4S — CID 110797804

IUPAC1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cccc(S(=O)(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C17H26N2O4S/c1-17(2,3)16(20)18-9-6-10-19(12-11-18)24(21,22)15-8-5-7-14(13-15)23-4/h5,7-8,13H,6,9-12H2,1-4H3
InChIKeyDAYAOLSANRBRGP-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.96
Rot. Bonds3

About 1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110797804) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110797804
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cccc(S(=O)(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C17H26N2O4S/c1-17(2,3)16(20)18-9-6-10-19(12-11-18)24(21,22)15-8-5-7-14(13-15)23-4/h5,7-8,13H,6,9-12H2,1-4H3
InChIKeyDAYAOLSANRBRGP-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797800
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
cyclopentyl-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818032
1-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817974
2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110818097
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
4-(3-methoxyphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811229
[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 124505554
phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799319
4-cyclopropylidene-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121187194

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 110797804) is 1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is COc1cccc(S(=O)(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DAYAOLSANRBRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-17(2,3)16(20)18-9-6-10-19(12-11-18)24(21,22)15-8-5-7-14(13-15)23-4/h5,7-8,13H,6,9-12H2,1-4H3.
What are the key properties of 1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 354.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110797804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).