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

C18H26N2O4S — CID 110797800

IUPAC1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C18H26N2O4S/c1-14(21)15-7-5-8-16(13-15)25(23,24)20-10-6-9-19(11-12-20)17(22)18(2,3)4/h5,7-8,13H,6,9-12H2,1-4H3
InChIKeyNHUIMODCIJDJFV-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.16
Rot. Bonds3

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

1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110797800) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110797800
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C18H26N2O4S/c1-14(21)15-7-5-8-16(13-15)25(23,24)20-10-6-9-19(11-12-20)17(22)18(2,3)4/h5,7-8,13H,6,9-12H2,1-4H3
InChIKeyNHUIMODCIJDJFV-UHFFFAOYSA-N
XLogP2.16
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.16
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-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797804
1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
CID 2561934
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
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 110818095
(3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7536796
1-[4-[4-(3-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26886601
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone
CID 91816888
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 55936617

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 110797800) is 1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is CC(=O)c1cccc(S(=O)(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1.
What is the InChIKey of 1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NHUIMODCIJDJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-14(21)15-7-5-8-16(13-15)25(23,24)20-10-6-9-19(11-12-20)17(22)18(2,3)4/h5,7-8,13H,6,9-12H2,1-4H3.
What are the key properties of 1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 366.48 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110797800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).