1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one

C14H20N2O3S — CID 119963642

IUPAC1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C14H20N2O3S/c1-2-14(17)12-5-3-6-13(11-12)20(18,19)16-9-4-7-15-8-10-16/h3,5-6,11,15H,2,4,7-10H2,1H3
InChIKeyKXLCGJPYFKUKHI-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.26
Rot. Bonds4

About 1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one

1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one (PubChem CID 119963642) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
PubChem CID119963642
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C14H20N2O3S/c1-2-14(17)12-5-3-6-13(11-12)20(18,19)16-9-4-7-15-8-10-16/h3,5-6,11,15H,2,4,7-10H2,1H3
InChIKeyKXLCGJPYFKUKHI-UHFFFAOYSA-N
XLogP1.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
1-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 61253737
4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 39447843
3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 72918780
3-piperazin-1-ylsulfonylbenzohydrazide
CID 141457773
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide
CID 97201245
1-[3-(4-methoxypiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 60873455
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396
1-[3-(3-aminopiperidin-1-yl)sulfonylphenyl]propan-1-one;hydrochloride
CID 119959947
2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 82092572

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one (CID 119963642) is 1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one is CCC(=O)c1cccc(S(=O)(=O)N2CCCNCC2)c1.
What is the InChIKey of 1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one?
The InChIKey is KXLCGJPYFKUKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-14(17)12-5-3-6-13(11-12)20(18,19)16-9-4-7-15-8-10-16/h3,5-6,11,15H,2,4,7-10H2,1H3.
What are the key properties of 1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one?
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one has a molecular weight of 296.39 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one is sourced from PubChem (CID 119963642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).