3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one

C17H27N3O3S — CID 138668425

IUPAC3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one
SMILESCC1CNCCNCCN(C(=O)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H27N3O3S/c1-15-13-19-9-8-18-10-11-20(14-15)17(21)7-12-24(22,23)16-5-3-2-4-6-16/h2-6,15,18-19H,7-14H2,1H3
InChIKeyFMZLWPOFSMZOTO-UHFFFAOYSA-N
MW353.49 g/mol
LogP0.51
Rot. Bonds4

About 3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one

3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one (PubChem CID 138668425) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one
PubChem CID138668425
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one
SMILESCC1CNCCNCCN(C(=O)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H27N3O3S/c1-15-13-19-9-8-18-10-11-20(14-15)17(21)7-12-24(22,23)16-5-3-2-4-6-16/h2-6,15,18-19H,7-14H2,1H3
InChIKeyFMZLWPOFSMZOTO-UHFFFAOYSA-N
XLogP0.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one
CID 110616578
3-(benzenesulfonyl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 110416820
3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
CID 74234702
1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one
CID 62045405
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604611
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
2-(benzenesulfonyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 58395167

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one (CID 138668425) is 3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one is CC1CNCCNCCN(C(=O)CCS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one?
The InChIKey is FMZLWPOFSMZOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-15-13-19-9-8-18-10-11-20(14-15)17(21)7-12-24(22,23)16-5-3-2-4-6-16/h2-6,15,18-19H,7-14H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one?
3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one has a molecular weight of 353.49 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one is sourced from PubChem (CID 138668425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).